N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide

C14H17N3O3S2 — CID 26197121

IUPACN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCCCCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C14H17N3O3S2/c1-3-4-8-12-16-17-14(21-12)15-13(18)10-6-5-7-11(9-10)22(2,19)20/h5-7,9H,3-4,8H2,1-2H3,(H,15,17,18)
InChIKeyYSSBCYQCURMILG-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.54
Rot. Bonds6

About N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide

N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide (PubChem CID 26197121) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
PubChem CID26197121
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC NameN-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
SMILESCCCCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1
InChIInChI=1S/C14H17N3O3S2/c1-3-4-8-12-16-17-14(21-12)15-13(18)10-6-5-7-11(9-10)22(2,19)20/h5-7,9H,3-4,8H2,1-2H3,(H,15,17,18)
InChIKeyYSSBCYQCURMILG-UHFFFAOYSA-N
XLogP2.54
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(diethylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 8839583
3-(butylsulfamoyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226832
N-(5-benzyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide
CID 30581833
N-(5-pentyl-1,3,4-thiadiazol-2-yl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 5024814
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-fluorobenzamide
CID 7747528
3-amino-N-(5-pentyl-1,3,4-thiadiazol-2-yl)benzamide
CID 119679154
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-ethoxybenzamide
CID 108801746
butane;3-fluoro-N-(5-hexyl-1,3,4-thiadiazol-2-yl)benzamide
CID 169248406
3-(methanesulfonamido)-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzamide
CID 34111874
2-methyl-5-methylsulfonyl-N-(5-octyl-1,3,4-thiadiazol-2-yl)benzamide
CID 55551181
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3H-benzimidazole-5-carboxamide
CID 17421339
3-(butylsulfamoyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 17226764

Frequently Asked Questions

What is the IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide (CID 26197121) is N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide is CCCCc1nnc(NC(=O)c2cccc(S(C)(=O)=O)c2)s1.
What is the InChIKey of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide?
The InChIKey is YSSBCYQCURMILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-3-4-8-12-16-17-14(21-12)15-13(18)10-6-5-7-11(9-10)22(2,19)20/h5-7,9H,3-4,8H2,1-2H3,(H,15,17,18).
What are the key properties of N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide?
N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide has a molecular weight of 339.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 26197121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).