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

C20H12Cl2F3N4O4S+ — CID 58268179

IUPAC4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1c(Cl)c[n+](O)c2[nH]ccc12
InChIInChI=1S/C20H11Cl2F3N4O4S/c21-13-4-3-10(8-12(13)20(23,24)25)34(32,33)28-15-2-1-6-26-17(15)18(30)16-11-5-7-27-19(11)29(31)9-14(16)22/h1-9,31H,(H,28,30)/p+1
InChIKeyDMJSOCIRFPHJLE-UHFFFAOYSA-O
MW532.31 g/mol
LogP4.45
Rot. Bonds5

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

4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268179) has the molecular formula C20H12Cl2F3N4O4S+ and a molecular weight of 532.31 g/mol. Its IUPAC name is 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268179
Molecular FormulaC20H12Cl2F3N4O4S+
Molecular Weight532.31 g/mol
Exact Mass530.99
IUPAC Name4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESO=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1c(Cl)c[n+](O)c2[nH]ccc12
InChIInChI=1S/C20H11Cl2F3N4O4S/c21-13-4-3-10(8-12(13)20(23,24)25)34(32,33)28-15-2-1-6-26-17(15)18(30)16-11-5-7-27-19(11)29(31)9-14(16)22/h1-9,31H,(H,28,30)/p+1
InChIKeyDMJSOCIRFPHJLE-UHFFFAOYSA-O
XLogP4.45
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.31
LogP ≤ 54.45
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 49779310
CID 49779310
CID 49779313
CID 49779313
CID 137552094
CID 137552094
CID 25171235
CID 25171235
CID 16048878
CID 16048878
CID 16048951
CID 16048951
CID 25171027
CID 25171027
CID 25171028
CID 25171028
CID 25171029
CID 25171029
CID 25171030
CID 25171030
CID 25171231
CID 25171231

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268179) is 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is O=C(c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1)c1c(Cl)c[n+](O)c2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is DMJSOCIRFPHJLE-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H11Cl2F3N4O4S/c21-13-4-3-10(8-12(13)20(23,24)25)34(32,33)28-15-2-1-6-26-17(15)18(30)16-11-5-7-27-19(11)29(31)9-14(16)22/h1-9,31H,(H,28,30)/p+1.
What are the key properties of 4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 532.31 g/mol, XLogP of 4.45, 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-(5-chloro-7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).