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

C41H25Cl4F6N8O6S2+ — CID 158729502

IUPAC4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[n+]1cc(Cl)c(C(=O)c2ncccc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2cc[nH]c21.O=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1c(Cl)cnc2[nH]ccc12
InChIInChI=1S/C21H13Cl2F3N4O3S.C20H11Cl2F3N4O3S/c1-30-10-15(23)17(12-6-8-28-20(12)30)19(31)18-16(3-2-7-27-18)29-34(32,33)11-4-5-14(22)13(9-11)21(24,25)26;21-13-4-3-10(8-12(13)20(23,24)25)33(31,32)29-15-2-1-6-26-17(15)18(30)16-11-5-7-27-19(11)28-9-14(16)22/h2-10H,1H3,(H,29,31);1-9,29H,(H,27,28)/p+1
InChIKeyIKXLCTVUVZJWOS-UHFFFAOYSA-O
MW1045.63 g/mol
LogP10.06
Rot. Bonds10

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

4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 158729502) has the molecular formula C41H25Cl4F6N8O6S2+ and a molecular weight of 1045.63 g/mol. Its IUPAC name is 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID158729502
Molecular FormulaC41H25Cl4F6N8O6S2+
Molecular Weight1045.63 g/mol
Exact Mass1043.00
IUPAC Name4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESC[n+]1cc(Cl)c(C(=O)c2ncccc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2cc[nH]c21.O=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1c(Cl)cnc2[nH]ccc12
InChIInChI=1S/C21H13Cl2F3N4O3S.C20H11Cl2F3N4O3S/c1-30-10-15(23)17(12-6-8-28-20(12)30)19(31)18-16(3-2-7-27-18)29-34(32,33)11-4-5-14(22)13(9-11)21(24,25)26;21-13-4-3-10(8-12(13)20(23,24)25)33(31,32)29-15-2-1-6-26-17(15)18(30)16-11-5-7-27-19(11)28-9-14(16)22/h2-10H,1H3,(H,29,31);1-9,29H,(H,27,28)/p+1
InChIKeyIKXLCTVUVZJWOS-UHFFFAOYSA-O
XLogP10.06
TPSA200.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.63
LogP ≤ 510.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-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-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 158729502) is 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is C[n+]1cc(Cl)c(C(=O)c2ncccc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c2cc[nH]c21.O=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1c(Cl)cnc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is IKXLCTVUVZJWOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13Cl2F3N4O3S.C20H11Cl2F3N4O3S/c1-30-10-15(23)17(12-6-8-28-20(12)30)19(31)18-16(3-2-7-27-18)29-34(32,33)11-4-5-14(22)13(9-11)21(24,25)26;21-13-4-3-10(8-12(13)20(23,24)25)33(31,32)29-15-2-1-6-26-17(15)18(30)16-11-5-7-27-19(11)28-9-14(16)22/h2-10H,1H3,(H,29,31);1-9,29H,(H,27,28)/p+1.
What are the key properties of 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 1045.63 g/mol, XLogP of 10.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(5-chloro-7-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide;4-chloro-N-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridine-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 158729502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).