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

C21H15ClF3N4O4S+ — CID 58268061

IUPAC4-chloro-N-[2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2cc[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14ClF3N4O4S/c1-11-8-17(28-34(32,33)12-2-3-16(22)15(9-12)21(23,24)25)18(27-10-11)19(30)13-5-7-29(31)20-14(13)4-6-26-20/h2-10,31H,1H3,(H,28,30)/p+1
InChIKeyWNYOTBHRBDRRGY-UHFFFAOYSA-O
MW511.89 g/mol
LogP4.10
Rot. Bonds5

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

4-chloro-N-[2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58268061) has the molecular formula C21H15ClF3N4O4S+ and a molecular weight of 511.89 g/mol. Its IUPAC name is 4-chloro-N-[2-(7-hydroxy-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-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58268061
Molecular FormulaC21H15ClF3N4O4S+
Molecular Weight511.89 g/mol
Exact Mass511.04
IUPAC Name4-chloro-N-[2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCc1cnc(C(=O)c2cc[n+](O)c3[nH]ccc23)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)c1
InChIInChI=1S/C21H14ClF3N4O4S/c1-11-8-17(28-34(32,33)12-2-3-16(22)15(9-12)21(23,24)25)18(27-10-11)19(30)13-5-7-29(31)20-14(13)4-6-26-20/h2-10,31H,1H3,(H,28,30)/p+1
InChIKeyWNYOTBHRBDRRGY-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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Related Compounds

CID 25134303
CID 25134303
CID 52946229
CID 52946229
CID 49778974
CID 49778974
CID 49779040
CID 49779040
CID 49779041
CID 49779041
CID 49779110
CID 49779110
CID 49779310
CID 49779310
CID 49779313
CID 49779313
CID 49779383
CID 49779383
CID 59569625
CID 59569625
CID 137552094
CID 137552094
CID 25171235
CID 25171235

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(7-hydroxy-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-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 58268061) is 4-chloro-N-[2-(7-hydroxy-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-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-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is Cc1cnc(C(=O)c2cc[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-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WNYOTBHRBDRRGY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H14ClF3N4O4S/c1-11-8-17(28-34(32,33)12-2-3-16(22)15(9-12)21(23,24)25)18(27-10-11)19(30)13-5-7-29(31)20-14(13)4-6-26-20/h2-10,31H,1H3,(H,28,30)/p+1.
What are the key properties of 4-chloro-N-[2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[2-(7-hydroxy-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-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-1H-pyrrolo[2,3-b]pyridin-7-ium-4-carbonyl)-5-methyl-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58268061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).