N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide

C22H20N4O2S — CID 56549741

IUPACN-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide
SMILESCc1nc(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N4O2S/c1-16-23-22(25-24-16)21(19-10-6-3-7-11-19)26-29(27,28)20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-15,21,26H,1H3,(H,23,24,25)
InChIKeyGZAWEOZUOKOZEG-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.85
Rot. Bonds6

About N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide

N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide (PubChem CID 56549741) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide
PubChem CID56549741
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC NameN-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide
SMILESCc1nc(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)n[nH]1
InChIInChI=1S/C22H20N4O2S/c1-16-23-22(25-24-16)21(19-10-6-3-7-11-19)26-29(27,28)20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-15,21,26H,1H3,(H,23,24,25)
InChIKeyGZAWEOZUOKOZEG-UHFFFAOYSA-N
XLogP3.85
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-4-phenylbenzenesulfonamide
CID 3504321
4-methyl-N-[(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 134927453
4-methyl-N-[(R)-(4-methylphenyl)-(4-phenylphenyl)methyl]benzenesulfonamide
CID 102072204
4-fluoro-N-[1-(4-phenylphenyl)ethyl]benzenesulfonamide
CID 171777388
N-[3-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzenesulfonamide
CID 52669079
N-[(S)-(3-bromophenyl)-phenylmethyl]-4-methylbenzenesulfonamide
CID 102281478
N-(1-aminoethyl)-4-phenylbenzenesulfonamide;hydrochloride
CID 175511527
N-benzhydryl-4-butan-2-ylbenzenesulfonamide
CID 19681704
N-[(R)-[dimethyl(phenyl)silyl]-phenylmethyl]-4-methylbenzenesulfonamide
CID 132990503
ethyl 2-phenyl-2-[(4-phenylphenyl)sulfonylamino]acetate
CID 3703536
N-[4-[[(4-methylphenyl)-phenylmethyl]sulfamoyl]phenyl]acetamide
CID 78686932
4-methoxy-N-[(R)-phenyl-(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]benzenesulfonamide
CID 92710992

Frequently Asked Questions

What is the IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide (CID 56549741) is N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide is Cc1nc(C(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c2ccccc2)n[nH]1.
What is the InChIKey of N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide?
The InChIKey is GZAWEOZUOKOZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-16-23-22(25-24-16)21(19-10-6-3-7-11-19)26-29(27,28)20-14-12-18(13-15-20)17-8-4-2-5-9-17/h2-15,21,26H,1H3,(H,23,24,25).
What are the key properties of N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide?
N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide has a molecular weight of 404.50 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methyl-1H-1,2,4-triazol-3-yl)-phenylmethyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 56549741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).