4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide

C20H22N4O3S2 — CID 3437911

IUPAC4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
SMILESCc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C20H22N4O3S2/c1-15-22-23-20(28-15)21-19(25)13-17(16-9-5-3-6-10-16)14-24(2)29(26,27)18-11-7-4-8-12-18/h3-12,17H,13-14H2,1-2H3,(H,21,23,25)
InChIKeyGJWHNBNVIOQVRS-UHFFFAOYSA-N
MW430.56 g/mol
LogP3.28
Rot. Bonds8

About 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide

4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide (PubChem CID 3437911) has the molecular formula C20H22N4O3S2 and a molecular weight of 430.56 g/mol. Its IUPAC name is 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide.

Molecular Properties

Compound Name4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
PubChem CID3437911
Molecular FormulaC20H22N4O3S2
Molecular Weight430.56 g/mol
Exact Mass430.11
IUPAC Name4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
SMILESCc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1
InChIInChI=1S/C20H22N4O3S2/c1-15-22-23-20(28-15)21-19(25)13-17(16-9-5-3-6-10-16)14-24(2)29(26,27)18-11-7-4-8-12-18/h3-12,17H,13-14H2,1-2H3,(H,21,23,25)
InChIKeyGJWHNBNVIOQVRS-UHFFFAOYSA-N
XLogP3.28
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2R)-4-hydroxy-2-phenylbutyl]-N-methylbenzenesulfonamide
CID 124638191
(3S)-4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 7045231
4-[(4-bromophenyl)sulfonyl-methylamino]-3-phenylbutanoate
CID 3463211
2-[benzenesulfonyl(methyl)amino]-N-(1,3-benzothiazol-2-yl)acetamide
CID 2219880
(3R)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide
CID 1122478
N-(5-methyl-1,3,4-thiadiazol-2-yl)-N'-[(1S)-1-phenylethyl]oxamide
CID 9402765
(2S)-3-methoxy-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylpropanamide
CID 129199722
2-[4-(benzenesulfonamido)phenyl]sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylacetamide
CID 23099752
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)butanamide
CID 27991484
2-[(4-methylphenyl)sulfonylamino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 671679
ethyl (3S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)carbamoylamino]-3-phenylpropanoate
CID 94782815
2-(benzenesulfonyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 17257226

Frequently Asked Questions

What is the IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide?
The IUPAC name of 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide (CID 3437911) is 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide.
What is the SMILES notation for 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide?
The canonical SMILES for 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide is Cc1nnc(NC(=O)CC(CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)s1.
What is the InChIKey of 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide?
The InChIKey is GJWHNBNVIOQVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S2/c1-15-22-23-20(28-15)21-19(25)13-17(16-9-5-3-6-10-16)14-24(2)29(26,27)18-11-7-4-8-12-18/h3-12,17H,13-14H2,1-2H3,(H,21,23,25).
What are the key properties of 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide?
4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide has a molecular weight of 430.56 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzenesulfonyl(methyl)amino]-N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-phenylbutanamide is sourced from PubChem (CID 3437911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).