4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C22H17ClF3N4O4S+ — CID 58268252

IUPAC4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2c(C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16ClF3N4O4S/c1-11-7-17(29-35(33,34)13-3-4-16(23)15(8-13)22(24,25)26)19(28-9-11)20(31)18-12(2)10-30(32)21-14(18)5-6-27-21/h3-10,32H,1-2H3,(H,29,31)/p+1
InChIKeySJVYNRIZXIUHBX-UHFFFAOYSA-O
MW525.92 g/mol
LogP4.41
Rot. Bonds5

About 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268252) has the molecular formula C22H17ClF3N4O4S+ and a molecular weight of 525.92 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268252
Molecular FormulaC22H17ClF3N4O4S+
Molecular Weight525.92 g/mol
Exact Mass525.06
IUPAC Name4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2c(C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C22H16ClF3N4O4S/c1-11-7-17(29-35(33,34)13-3-4-16(23)15(8-13)22(24,25)26)19(28-9-11)20(31)18-12(2)10-30(32)21-14(18)5-6-27-21/h3-10,32H,1-2H3,(H,29,31)/p+1
InChIKeySJVYNRIZXIUHBX-UHFFFAOYSA-O
XLogP4.41
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.92
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 25134303
CID 25134303
CID 52946229
CID 52946229
CID 49778974
CID 49778974
CID 49779041
CID 49779041
CID 49779310
CID 49779310
CID 49779313
CID 49779313
CID 49779383
CID 49779383
CID 137552094
CID 137552094
CID 25171235
CID 25171235
CID 16048878
CID 16048878
CID 25171027
CID 25171027
CID 25171028
CID 25171028

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268252) is 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2c(C)c[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SJVYNRIZXIUHBX-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16ClF3N4O4S/c1-11-7-17(29-35(33,34)13-3-4-16(23)15(8-13)22(24,25)26)19(28-9-11)20(31)18-12(2)10-30(32)21-14(18)5-6-27-21/h3-10,32H,1-2H3,(H,29,31)/p+1.
What are the key properties of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 525.92 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).