N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide

C20H17ClN6O3S — CID 59428149

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide
SMILESCO/N=C(/C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C20H17ClN6O3S/c1-13(24-30-2)14-5-8-16(9-6-14)31(28,29)25-17-10-7-15(21)12-19(17)27-18-4-3-11-22-20(18)23-26-27/h3-12,25H,1-2H3/b24-13-
InChIKeyWQDQJXMBXAEBMN-CFRMEGHHSA-N
MW456.92 g/mol
LogP3.64
Rot. Bonds6

About N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide (PubChem CID 59428149) has the molecular formula C20H17ClN6O3S and a molecular weight of 456.92 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide
PubChem CID59428149
Molecular FormulaC20H17ClN6O3S
Molecular Weight456.92 g/mol
Exact Mass456.08
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide
SMILESCO/N=C(/C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C20H17ClN6O3S/c1-13(24-30-2)14-5-8-16(9-6-14)31(28,29)25-17-10-7-15(21)12-19(17)27-18-4-3-11-22-20(18)23-26-27/h3-12,25H,1-2H3/b24-13-
InChIKeyWQDQJXMBXAEBMN-CFRMEGHHSA-N
XLogP3.64
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide
CID 59428126
4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
CID 25134921
4-acetyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide;4-(1-aminoethyl)-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
CID 159849168
methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate
CID 59428124
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 25135283
ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate
CID 141234784
4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134984
N-(4-chloro-2-pyrazolo[4,5-b]pyridin-1-ylphenyl)-4-[1-(dimethylamino)ethyl]benzenesulfonamide
CID 71025583
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide
CID 143780491
N-[2-(4-acetyl-6,7-dihydro-5H-triazolo[4,5-b]pyridin-1-yl)-4-chlorophenyl]-4-tert-butylbenzenesulfonamide
CID 25134329
N-[4-chloro-2-(N-methoxy-C-phenylcarbonimidoyl)phenyl]-4-methylbenzenesulfonamide
CID 72554014

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide (CID 59428149) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide is CO/N=C(/C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.
What is the InChIKey of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide?
The InChIKey is WQDQJXMBXAEBMN-CFRMEGHHSA-N. The full InChI is InChI=1S/C20H17ClN6O3S/c1-13(24-30-2)14-5-8-16(9-6-14)31(28,29)25-17-10-7-15(21)12-19(17)27-18-4-3-11-22-20(18)23-26-27/h3-12,25H,1-2H3/b24-13-.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide has a molecular weight of 456.92 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide is sourced from PubChem (CID 59428149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).