N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide

C23H23ClN6O3S — CID 59428126

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide
SMILESC/C(=N/OC(C)(C)C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C23H23ClN6O3S/c1-15(27-33-23(2,3)4)16-7-10-18(11-8-16)34(31,32)28-19-12-9-17(24)14-21(19)30-20-6-5-13-25-22(20)26-29-30/h5-14,28H,1-4H3/b27-15-
InChIKeyRZYQACHRDGOBIJ-DICXZTSXSA-N
MW499.00 g/mol
LogP4.81
Rot. Bonds6

About N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide (PubChem CID 59428126) has the molecular formula C23H23ClN6O3S and a molecular weight of 499.00 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide
PubChem CID59428126
Molecular FormulaC23H23ClN6O3S
Molecular Weight499.00 g/mol
Exact Mass498.12
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide
SMILESC/C(=N/OC(C)(C)C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C23H23ClN6O3S/c1-15(27-33-23(2,3)4)16-7-10-18(11-8-16)34(31,32)28-19-12-9-17(24)14-21(19)30-20-6-5-13-25-22(20)26-29-30/h5-14,28H,1-4H3/b27-15-
InChIKeyRZYQACHRDGOBIJ-DICXZTSXSA-N
XLogP4.81
TPSA111.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.00
LogP ≤ 54.81
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)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide
CID 59428149
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
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 25135283
methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate
CID 59428124
4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134984
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
ethyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfonylamino]-2-fluorobenzoate
CID 141234784
N-(4-chloro-2-pyrazolo[4,5-b]pyridin-1-ylphenyl)-4-[1-(dimethylamino)ethyl]benzenesulfonamide
CID 71025583
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-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]phenyl]benzenesulfonamide
CID 154034455

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide?
The IUPAC name of 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) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide is C/C(=N/OC(C)(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)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide?
The InChIKey is RZYQACHRDGOBIJ-DICXZTSXSA-N. The full InChI is InChI=1S/C23H23ClN6O3S/c1-15(27-33-23(2,3)4)16-7-10-18(11-8-16)34(31,32)28-19-12-9-17(24)14-21(19)30-20-6-5-13-25-22(20)26-29-30/h5-14,28H,1-4H3/b27-15-.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide has a molecular weight of 499.00 g/mol, XLogP of 4.81, 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)-C-methyl-N-[(2-methylpropan-2-yl)oxy]carbonimidoyl]benzenesulfonamide is sourced from PubChem (CID 59428126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).