4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide

C21H20ClN5O2S — CID 25134921

IUPAC4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-6-9-16(10-7-14)30(28,29)25-17-11-8-15(22)13-19(17)27-18-5-4-12-23-20(18)24-26-27/h4-13,25H,1-3H3
InChIKeyHSDYMSLMFWAGBX-UHFFFAOYSA-N
MW441.94 g/mol
LogP4.57
Rot. Bonds4

About 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide

4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide (PubChem CID 25134921) has the molecular formula C21H20ClN5O2S and a molecular weight of 441.94 g/mol. Its IUPAC name is 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
PubChem CID25134921
Molecular FormulaC21H20ClN5O2S
Molecular Weight441.94 g/mol
Exact Mass441.10
IUPAC Name4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1
InChIInChI=1S/C21H20ClN5O2S/c1-21(2,3)14-6-9-16(10-7-14)30(28,29)25-17-11-8-15(22)13-19(17)27-18-5-4-12-23-20(18)24-26-27/h4-13,25H,1-3H3
InChIKeyHSDYMSLMFWAGBX-UHFFFAOYSA-N
XLogP4.57
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]-3-fluoro-4-(2-hydroxypropan-2-yl)benzenesulfonamide
CID 25135283
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
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-(4,5-dimethyltriazol-1-yl)phenyl]benzenesulfonamide
CID 143780453
4-tert-butyl-N-(4-chloro-2-pyrrolo[3,2-b]pyridin-1-ylphenyl)benzenesulfonamide
CID 25134984
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]-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
4-tert-butyl-N-[4-chloro-2-(4-methylimidazol-1-yl)phenyl]benzenesulfonamide
CID 90309898
4-tert-butyl-N-(5-chloro-2-imidazo[4,5-b]pyridin-1-yl-3-pyridinyl)benzenesulfonamide
CID 25134463
4-tert-butyl-N-[4-chloro-2-(1-methylpyrazolo[5,4-b]pyridin-3-yl)phenyl]benzenesulfonamide
CID 25134676

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide (CID 25134921) is 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide is CC(C)(C)c1ccc(S(=O)(=O)Nc2ccc(Cl)cc2-n2nnc3ncccc32)cc1.
What is the InChIKey of 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
The InChIKey is HSDYMSLMFWAGBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2S/c1-21(2,3)14-6-9-16(10-7-14)30(28,29)25-17-11-8-15(22)13-19(17)27-18-5-4-12-23-20(18)24-26-27/h4-13,25H,1-3H3.
What are the key properties of 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide?
4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide has a molecular weight of 441.94 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[4-chloro-2-(triazolo[4,5-b]pyridin-1-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 25134921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).