N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde
C119H135BrCl4F12N16O16S4Si3 — CID 158510540
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde
SMILESCOCN(c1cccnc1Br)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(=O)c1c(C)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C=O
InChIInChI=1S/C32H40ClF3N4O4SSi.C32H38ClF3N4O4SSi.C23H18ClF3N4O4S.C18H28N2OSi.C14H11BrClF3N2O3S/c2*1-19(2)46(20(3)4,21(5)6)40-15-13-24-28(22(7)17-38-31(24)40)30(41)29-27(10-9-14-37-29)39(18-44-8)45(42,43)23-11-12-26(33)25(16-23)32(34,35)36;1-13-11-30-22-15(7-9-29-22)19(13)21(32)20-18(4-3-8-28-20)31(12-35-2)36(33,34)14-5-6-17(24)16(10-14)23(25,26)27;1-12(2)22(13(3)4,14(5)6)20-9-8-16-17(11-21)15(7)10-19-18(16)20;1-24-8-21(12-3-2-6-20-13(12)15)25(22,23)9-4-5-11(16)10(7-9)14(17,18)19/h9-17,19-21,30,41H,18H2,1-8H3;9-17,19-21H,18H2,1-8H3;3-11H,12H2,1-2H3,(H,29,30);8-14H,1-7H3;2-7H,8H2,1H3
InChIKeyHKZNRJJBDYIHDF-UHFFFAOYSA-N
MW2707.70 g/mol
LogP31.25
Rot. Bonds39
About N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde
N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde (PubChem CID 158510540) has the molecular formula C119H135BrCl4F12N16O16S4Si3 and a molecular weight of 2707.70 g/mol. Its IUPAC name is N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde.
Molecular Properties
| Compound Name | N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde |
|---|---|
| PubChem CID | 158510540 |
| Molecular Formula | C119H135BrCl4F12N16O16S4Si3 |
| Molecular Weight | 2707.70 g/mol |
| Exact Mass | 2702.62 |
| IUPAC Name | N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde |
| SMILES | COCN(c1cccnc1Br)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(=O)c1c(C)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C=O |
| InChI | InChI=1S/C32H40ClF3N4O4SSi.C32H38ClF3N4O4SSi.C23H18ClF3N4O4S.C18H28N2OSi.C14H11BrClF3N2O3S/c2*1-19(2)46(20(3)4,21(5)6)40-15-13-24-28(22(7)17-38-31(24)40)30(41)29-27(10-9-14-37-29)39(18-44-8)45(42,43)23-11-12-26(33)25(16-23)32(34,35)36;1-13-11-30-22-15(7-9-29-22)19(13)21(32)20-18(4-3-8-28-20)31(12-35-2)36(33,34)14-5-6-17(24)16(10-14)23(25,26)27;1-12(2)22(13(3)4,14(5)6)20-9-8-16-17(11-21)15(7)10-19-18(16)20;1-24-8-21(12-3-2-6-20-13(12)15)25(22,23)9-4-5-11(16)10(7-9)14(17,18)19/h9-17,19-21,30,41H,18H2,1-8H3;9-17,19-21H,18H2,1-8H3;3-11H,12H2,1-2H3,(H,29,30);8-14H,1-7H3;2-7H,8H2,1H3 |
| InChIKey | HKZNRJJBDYIHDF-UHFFFAOYSA-N |
| XLogP | 31.25 |
| TPSA | 391.58 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 27 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 175 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2707.70 |
| LogP ≤ 5 | 31.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 27 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
The IUPAC name of N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde (CID 158510540) is N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde.
What is the SMILES notation for N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
The canonical SMILES for N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde is COCN(c1cccnc1Br)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(=O)c1c(C)cnc2[nH]ccc12)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(=O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.COCN(c1cccnc1C(O)c1c(C)cnc2c1ccn2[Si](C(C)C)(C(C)C)C(C)C)S(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.Cc1cnc2c(ccn2[Si](C(C)C)(C(C)C)C(C)C)c1C=O.
What is the InChIKey of N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
The InChIKey is HKZNRJJBDYIHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40ClF3N4O4SSi.C32H38ClF3N4O4SSi.C23H18ClF3N4O4S.C18H28N2OSi.C14H11BrClF3N2O3S/c2*1-19(2)46(20(3)4,21(5)6)40-15-13-24-28(22(7)17-38-31(24)40)30(41)29-27(10-9-14-37-29)39(18-44-8)45(42,43)23-11-12-26(33)25(16-23)32(34,35)36;1-13-11-30-22-15(7-9-29-22)19(13)21(32)20-18(4-3-8-28-20)31(12-35-2)36(33,34)14-5-6-17(24)16(10-14)23(25,26)27;1-12(2)22(13(3)4,14(5)6)20-9-8-16-17(11-21)15(7)10-19-18(16)20;1-24-8-21(12-3-2-6-20-13(12)15)25(22,23)9-4-5-11(16)10(7-9)14(17,18)19/h9-17,19-21,30,41H,18H2,1-8H3;9-17,19-21H,18H2,1-8H3;3-11H,12H2,1-2H3,(H,29,30);8-14H,1-7H3;2-7H,8H2,1H3.
What are the key properties of N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde?
N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde has a molecular weight of 2707.70 g/mol, XLogP of 31.25, 39 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-3-pyridinyl)-4-chloro-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-[hydroxy-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-4-yl]methyl]-3-pyridinyl]-N-(methoxymethyl)-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-(5-methyl-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-(methoxymethyl)-N-[2-[5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbonyl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;5-methyl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridine-4-carbaldehyde is sourced from PubChem (CID 158510540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158510540 — identifiers, structure, computed properties (public domain)
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