N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide

C20H17ClFN5O3S — CID 25135283

IUPACN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(C)(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1F
InChIInChI=1S/C20H17ClFN5O3S/c1-20(2,28)14-7-6-13(11-15(14)22)31(29,30)25-16-8-5-12(21)10-18(16)27-17-4-3-9-23-19(17)24-26-27/h3-11,25,28H,1-2H3
InChIKeyDCKDRDIXIHHVSR-UHFFFAOYSA-N
MW461.91 g/mol
LogP3.64
Rot. Bonds5

About N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide (PubChem CID 25135283) has the molecular formula C20H17ClFN5O3S and a molecular weight of 461.91 g/mol. Its IUPAC name is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
PubChem CID25135283
Molecular FormulaC20H17ClFN5O3S
Molecular Weight461.91 g/mol
Exact Mass461.07
IUPAC NameN-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
SMILESCC(C)(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1F
InChIInChI=1S/C20H17ClFN5O3S/c1-20(2,28)14-7-6-13(11-15(14)22)31(29,30)25-16-8-5-12(21)10-18(16)27-17-4-3-9-23-19(17)24-26-27/h3-11,25,28H,1-2H3
InChIKeyDCKDRDIXIHHVSR-UHFFFAOYSA-N
XLogP3.64
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
CID 25134921
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
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-[(Z)-N-methoxy-C-methylcarbonimidoyl]benzenesulfonamide
CID 59428149
methyl 4-[[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]sulfamoyl]-2-isocyanobenzoate
CID 59428124
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
4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134984
N-[4-chloro-2-[4-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]phenyl]benzenesulfonamide
CID 154034455
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-4-(1-hydroxy-2-methylpropan-2-yl)benzenesulfinamide
CID 143780491
4-tert-butyl-N-[4-chloro-2-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
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-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide (CID 25135283) is N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide is CC(C)(O)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1F.
What is the InChIKey of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide?
The InChIKey is DCKDRDIXIHHVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O3S/c1-20(2,28)14-7-6-13(11-15(14)22)31(29,30)25-16-8-5-12(21)10-18(16)27-17-4-3-9-23-19(17)24-26-27/h3-11,25,28H,1-2H3.
What are the key properties of N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide?
N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide has a molecular weight of 461.91 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 25135283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).