4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

C12H10F3N3O3S2 — CID 38782405

IUPAC4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H10F3N3O3S2/c1-23(20,21)6-7-2-4-8(5-3-7)9(19)16-11-18-17-10(22-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyGKSQPVFIASXSKQ-UHFFFAOYSA-N
MW365.36 g/mol
LogP2.35
Rot. Bonds4

About 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide

4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (PubChem CID 38782405) has the molecular formula C12H10F3N3O3S2 and a molecular weight of 365.36 g/mol. Its IUPAC name is 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.

Molecular Properties

Compound Name4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
PubChem CID38782405
Molecular FormulaC12H10F3N3O3S2
Molecular Weight365.36 g/mol
Exact Mass365.01
IUPAC Name4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
SMILESCS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C12H10F3N3O3S2/c1-23(20,21)6-7-2-4-8(5-3-7)9(19)16-11-18-17-10(22-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19)
InChIKeyGKSQPVFIASXSKQ-UHFFFAOYSA-N
XLogP2.35
TPSA89.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 7688601
4-(prop-2-enylsulfamoyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38783251
3,4-dichloro-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 1077804
ethyl 2-[[4-(methylsulfonylmethyl)benzoyl]amino]-4-(trifluoromethyl)-1,3-thiazole-5-carboxylate
CID 84562338
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
4-(1,3-dithiolan-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782402
N-[4-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]carbamoyl]phenyl]furan-2-carboxamide
CID 38782851
4-(1,3-dithian-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 38782760
3,5-dimethoxy-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 777614
2-(2-oxopropyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]pyridine-4-carboxamide
CID 162150154
4-(methylsulfonylmethyl)-N-[4-(5-methylthiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 42008359
4-N-(5-tert-butyl-1,3,4-thiadiazol-2-yl)benzene-1,4-dicarboxamide
CID 55978390

Frequently Asked Questions

What is the IUPAC name of 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The IUPAC name of 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide (CID 38782405) is 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide.
What is the SMILES notation for 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The canonical SMILES for 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is CS(=O)(=O)Cc1ccc(C(=O)Nc2nnc(C(F)(F)F)s2)cc1.
What is the InChIKey of 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
The InChIKey is GKSQPVFIASXSKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3N3O3S2/c1-23(20,21)6-7-2-4-8(5-3-7)9(19)16-11-18-17-10(22-11)12(13,14)15/h2-5H,6H2,1H3,(H,16,18,19).
What are the key properties of 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide?
4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide has a molecular weight of 365.36 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylsulfonylmethyl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]benzamide is sourced from PubChem (CID 38782405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).