3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

C12H13N3O3S2 — CID 3163457

IUPAC3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H13N3O3S2/c1-9-14-15-12(19-9)13-11(16)7-8-20(17,18)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyYQAUJYSEEZZKLS-UHFFFAOYSA-N
MW311.39 g/mol
LogP1.65
Rot. Bonds5

About 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide

3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (PubChem CID 3163457) has the molecular formula C12H13N3O3S2 and a molecular weight of 311.39 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
PubChem CID3163457
Molecular FormulaC12H13N3O3S2
Molecular Weight311.39 g/mol
Exact Mass311.04
IUPAC Name3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide
SMILESCc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C12H13N3O3S2/c1-9-14-15-12(19-9)13-11(16)7-8-20(17,18)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16)
InChIKeyYQAUJYSEEZZKLS-UHFFFAOYSA-N
XLogP1.65
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-2-phenylmethanesulfonyl-acetamide
CID 1091332
2-(benzenesulfonyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2990341
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-2-(toluene-4-sulfonyl)-acetamide
CID 3163429
3-(benzenesulfonyl)-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)propanamide
CID 3163459
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-3-phenylmethanesulfonyl-propionamide
CID 6488988
3-Benzenesulfonyl-N-[1,3,4]thiadiazol-2-yl-propionamide
CID 6493258
3-Benzenesulfonyl-N-(5-ethyl-[1,3,4]thiadiazol-2-yl)-propionamide
CID 6493261
N-(5-isopropyl-1,3,4-thiadiazol-2-yl)-2-(phenylthio)acetamide
CID 700480
N-(5-{2-[(3,4-dimethylphenyl)sulfonyl]ethyl}-1,3,4-thiadiazol-2-yl)acetamide
CID 742486
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylsulfanylpropanamide
CID 1251582
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(phenylsulfanyl)propanamide
CID 2227153
2-(benzylsulfonyl)-N-(5-butyl-1,3,4-thiadiazol-2-yl)acetamide
CID 2227985

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The IUPAC name of 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide (CID 3163457) is 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is Cc1nnc(NC(=O)CCS(=O)(=O)c2ccccc2)s1.
What is the InChIKey of 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
The InChIKey is YQAUJYSEEZZKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S2/c1-9-14-15-12(19-9)13-11(16)7-8-20(17,18)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,13,15,16).
What are the key properties of 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide?
3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide has a molecular weight of 311.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)propanamide is sourced from PubChem (CID 3163457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).