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

C40H23Cl4F6N8O7S2+ — CID 157224740

IUPAC4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1cc[n+](O)c2[nH]ccc12.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12
InChIInChI=1S/C20H11Cl2F3N4O4S.C20H11Cl2F3N4O3S/c21-10-7-16(28-34(32,33)11-1-2-15(22)14(8-11)20(23,24)25)17(27-9-10)18(30)12-4-6-29(31)19-13(12)3-5-26-19;21-10-7-16(29-33(31,32)11-1-2-15(22)14(8-11)20(23,24)25)17(28-9-10)18(30)12-3-5-26-19-13(12)4-6-27-19/h1-9,31H,(H,28,30);1-9,29H,(H,26,27)/p+1
InChIKeyCSRNLWSWCVKNCP-UHFFFAOYSA-O
MW1047.61 g/mol
LogP9.76
Rot. Bonds10

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

4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 157224740) has the molecular formula C40H23Cl4F6N8O7S2+ and a molecular weight of 1047.61 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID157224740
Molecular FormulaC40H23Cl4F6N8O7S2+
Molecular Weight1047.61 g/mol
Exact Mass1044.98
IUPAC Name4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1cc[n+](O)c2[nH]ccc12.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12
InChIInChI=1S/C20H11Cl2F3N4O4S.C20H11Cl2F3N4O3S/c21-10-7-16(28-34(32,33)11-1-2-15(22)14(8-11)20(23,24)25)17(27-9-10)18(30)12-4-6-29(31)19-13(12)3-5-26-19;21-10-7-16(29-33(31,32)11-1-2-15(22)14(8-11)20(23,24)25)17(28-9-10)18(30)12-3-5-26-19-13(12)4-6-27-19/h1-9,31H,(H,28,30);1-9,29H,(H,26,27)/p+1
InChIKeyCSRNLWSWCVKNCP-UHFFFAOYSA-O
XLogP9.76
TPSA220.84 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.61
LogP ≤ 59.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Related Compounds

Ilacirnon
CID 25134303
Ilacirnon Sodium
CID 137552094
4-Chloro-N-[5-chloro-2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171235
4-Chloro-N-[2-(7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171028
4-Chloro-N-[5-chloro-2-(7-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)-pyridin-3-yl]-3-trifluoromethyl-benzenesulfonamide
CID 25171029
4-chloro-N-[5-methyl-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidine-4-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171233
4-chloro-N-[5-methyl-2-(7H-purine-6-carbonyl)pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 25171234
N-[5-chloro-2-(6-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 44176499
4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)pyridin-3-yl]-3-(1,1-difluoroethyl)benzenesulfonamide
CID 44176500
3,4-dichloro-N-[2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-5-(trifluoromethyl)pyridin-3-yl]benzenesulfonamide
CID 44176722
N-[5-Chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-3-fluoro-4-methyl-benzenesulfonamide
CID 44176725
N-[5-Chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-pyridin-3-yl]-4-cyano-3-trifluoromethyl-benzenesulfonamide
CID 44176727

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 157224740) is 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1cc[n+](O)c2[nH]ccc12.O=C(c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1ccnc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is CSRNLWSWCVKNCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11Cl2F3N4O4S.C20H11Cl2F3N4O3S/c21-10-7-16(28-34(32,33)11-1-2-15(22)14(8-11)20(23,24)25)17(27-9-10)18(30)12-4-6-29(31)19-13(12)3-5-26-19;21-10-7-16(29-33(31,32)11-1-2-15(22)14(8-11)20(23,24)25)17(28-9-10)18(30)12-3-5-26-19-13(12)4-6-27-19/h1-9,31H,(H,28,30);1-9,29H,(H,26,27)/p+1.
What are the key properties of 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1047.61 g/mol, XLogP of 9.76, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[5-chloro-2-(1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 157224740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).