4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

C20H22N4O3S — CID 53090386

IUPAC4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-3-5-16(6-4-14)13-20-22-19(23-24-20)11-12-21-28(26,27)18-9-7-17(8-10-18)15(2)25/h3-10,21H,11-13H2,1-2H3,(H,22,23,24)
InChIKeyPXPGRRYQRPFNQF-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.43
Rot. Bonds8

About 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide

4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (PubChem CID 53090386) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
PubChem CID53090386
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
SMILESCC(=O)c1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3ccc(C)cc3)n2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-3-5-16(6-4-14)13-20-22-19(23-24-20)11-12-21-28(26,27)18-9-7-17(8-10-18)15(2)25/h3-10,21H,11-13H2,1-2H3,(H,22,23,24)
InChIKeyPXPGRRYQRPFNQF-UHFFFAOYSA-N
XLogP2.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-acetyl-N-[2-[5-[(3-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090444
4-ethoxy-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090380
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090383
2,4,6-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008622
2,4,5-trimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53008628
N-[2-[5-[(4-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-4-methoxybenzenesulfonamide
CID 53090390
3,5-dimethyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]-1,2-oxazole-4-sulfonamide
CID 53090379
4-acetyl-N-[2-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7510309
3,4-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090476
3,5-dimethyl-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090497
4-methoxy-N-[2-[5-[(3-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide
CID 53090454
3-methyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzamide
CID 53008599

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The IUPAC name of 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide (CID 53090386) is 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is CC(=O)c1ccc(S(=O)(=O)NCCc2n[nH]c(Cc3ccc(C)cc3)n2)cc1.
What is the InChIKey of 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
The InChIKey is PXPGRRYQRPFNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-3-5-16(6-4-14)13-20-22-19(23-24-20)11-12-21-28(26,27)18-9-7-17(8-10-18)15(2)25/h3-10,21H,11-13H2,1-2H3,(H,22,23,24).
What are the key properties of 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide?
4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide has a molecular weight of 398.49 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[2-[5-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl]ethyl]benzenesulfonamide is sourced from PubChem (CID 53090386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).