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

C21H15ClF3N4O4S+ — CID 58268243

IUPAC4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4O4S/c1-11-10-29(31)20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)28-34(32,33)12-4-5-15(22)14(9-12)21(23,24)25/h2-10,31H,1H3,(H,28,30)/p+1
InChIKeyUNYJKQCTBININX-UHFFFAOYSA-O
MW511.89 g/mol
LogP4.10
Rot. Bonds5

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

4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268243) has the molecular formula C21H15ClF3N4O4S+ and a molecular weight of 511.89 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-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)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268243
Molecular FormulaC21H15ClF3N4O4S+
Molecular Weight511.89 g/mol
Exact Mass511.04
IUPAC Name4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C21H14ClF3N4O4S/c1-11-10-29(31)20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)28-34(32,33)12-4-5-15(22)14(9-12)21(23,24)25/h2-10,31H,1H3,(H,28,30)/p+1
InChIKeyUNYJKQCTBININX-UHFFFAOYSA-O
XLogP4.10
TPSA116.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.89
LogP ≤ 54.10
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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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)-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)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268243) is 4-chloro-N-[2-(7-hydroxy-5-methyl-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-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-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)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1c[n+](O)c2[nH]ccc2c1C(=O)c1ncccc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is UNYJKQCTBININX-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClF3N4O4S/c1-11-10-29(31)20-13(6-8-27-20)17(11)19(30)18-16(3-2-7-26-18)28-34(32,33)12-4-5-15(22)14(9-12)21(23,24)25/h2-10,31H,1H3,(H,28,30)/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)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(7-hydroxy-5-methyl-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 511.89 g/mol, XLogP of 4.10, 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)-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).