4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

C17H18N4O2S — CID 8814747

IUPAC4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-13-3-9-17(10-4-13)24(22,23)20-14(2)15-5-7-16(8-6-15)21-12-18-11-19-21/h3-12,14,20H,1-2H3/t14-/m0/s1
InChIKeyBFNRSRBOOQOVEP-AWEZNQCLSA-N
MW342.42 g/mol
LogP2.62
Rot. Bonds5

About 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide

4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (PubChem CID 8814747) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
PubChem CID8814747
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1
InChIInChI=1S/C17H18N4O2S/c1-13-3-9-17(10-4-13)24(22,23)20-14(2)15-5-7-16(8-6-15)21-12-18-11-19-21/h3-12,14,20H,1-2H3/t14-/m0/s1
InChIKeyBFNRSRBOOQOVEP-AWEZNQCLSA-N
XLogP2.62
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-ethyl-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815254
4-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 51200672
2,3,4,5,6-pentamethyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815199
N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]naphthalene-2-sulfonamide
CID 8814679
2,3,4-trifluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 84843192
4-fluoro-3-nitro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815210
4-chloro-3-cyano-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 55729211
2,6-difluoro-N-[(1R)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8815109
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(1,2,4-triazol-1-yl)phenyl]pentanamide
CID 55561341
4-(methylsulfamoyl)-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 51221629
2,5-dichloro-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide
CID 8814858
N-[1-(4-iodophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135004649

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide (CID 8814747) is 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N[C@@H](C)c2ccc(-n3cncn3)cc2)cc1.
What is the InChIKey of 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
The InChIKey is BFNRSRBOOQOVEP-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-13-3-9-17(10-4-13)24(22,23)20-14(2)15-5-7-16(8-6-15)21-12-18-11-19-21/h3-12,14,20H,1-2H3/t14-/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide?
4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide has a molecular weight of 342.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzenesulfonamide is sourced from PubChem (CID 8814747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).