4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

C16H11F3N2O3S2 — CID 167809196

IUPAC4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C(F)F)c(F)c3)sc2c1
InChIInChI=1S/C16H11F3N2O3S2/c1-26(23,24)9-3-5-12-13(7-9)25-16(20-12)21-15(22)8-2-4-10(14(18)19)11(17)6-8/h2-7,14H,1H3,(H,20,21,22)
InChIKeySZKXRBGEVJHXNO-UHFFFAOYSA-N
MW400.40 g/mol
LogP4.03
Rot. Bonds4

About 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide

4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 167809196) has the molecular formula C16H11F3N2O3S2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
PubChem CID167809196
Molecular FormulaC16H11F3N2O3S2
Molecular Weight400.40 g/mol
Exact Mass400.02
IUPAC Name4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C(F)F)c(F)c3)sc2c1
InChIInChI=1S/C16H11F3N2O3S2/c1-26(23,24)9-3-5-12-13(7-9)25-16(20-12)21-15(22)8-2-4-10(14(18)19)11(17)6-8/h2-7,14H,1H3,(H,20,21,22)
InChIKeySZKXRBGEVJHXNO-UHFFFAOYSA-N
XLogP4.03
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 47086370
1-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-oxopyridine-4-carboxamide
CID 55573922
3-ethoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 2971147
3-bromo-5-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 167861031
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
4-butoxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 3591335
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
3-benzyl-4-hydroxy-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 155988764
5-(2-fluorophenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
CID 55604393
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 55765139

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide (CID 167809196) is 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C(F)F)c(F)c3)sc2c1.
What is the InChIKey of 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is SZKXRBGEVJHXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N2O3S2/c1-26(23,24)9-3-5-12-13(7-9)25-16(20-12)21-15(22)8-2-4-10(14(18)19)11(17)6-8/h2-7,14H,1H3,(H,20,21,22).
What are the key properties of 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide?
4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 400.40 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethyl)-3-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 167809196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).