3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

C14H17N3O3S2 — CID 43033712

IUPAC3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cccc(CS(C)(=O)=O)c2)s1
InChIInChI=1S/C14H17N3O3S2/c1-9(2)13-16-17-14(21-13)15-12(18)11-6-4-5-10(7-11)8-22(3,19)20/h4-7,9H,8H2,1-3H3,(H,15,17,18)
InChIKeyVNGWTMRMXFLSOK-UHFFFAOYSA-N
MW339.44 g/mol
LogP2.46
Rot. Bonds5

About 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide

3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 43033712) has the molecular formula C14H17N3O3S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID43033712
Molecular FormulaC14H17N3O3S2
Molecular Weight339.44 g/mol
Exact Mass339.07
IUPAC Name3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCC(C)c1nnc(NC(=O)c2cccc(CS(C)(=O)=O)c2)s1
InChIInChI=1S/C14H17N3O3S2/c1-9(2)13-16-17-14(21-13)15-12(18)11-6-4-5-10(7-11)8-22(3,19)20/h4-7,9H,8H2,1-3H3,(H,15,17,18)
InChIKeyVNGWTMRMXFLSOK-UHFFFAOYSA-N
XLogP2.46
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-acetamido-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32623875
3-phenoxy-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247160
3-(cyclopropylsulfamoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 32624601
4-ethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 19225847
3-(azepan-1-ylsulfonyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 24506376
3-(methylsulfonylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 27666286
N-(3,5-dimethylphenyl)-3-(methylsulfonylmethyl)benzamide
CID 7668726
3-(1,3-dioxoisoindol-2-yl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 1192525
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 108804701
3,5-dimethyl-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide
CID 9247167
3-(cyanomethyl)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 82179662
3-(methylsulfonylmethyl)-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 9188162

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide (CID 43033712) is 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is CC(C)c1nnc(NC(=O)c2cccc(CS(C)(=O)=O)c2)s1.
What is the InChIKey of 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is VNGWTMRMXFLSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S2/c1-9(2)13-16-17-14(21-13)15-12(18)11-6-4-5-10(7-11)8-22(3,19)20/h4-7,9H,8H2,1-3H3,(H,15,17,18).
What are the key properties of 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide?
3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 339.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfonylmethyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 43033712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).