1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide

C17H12F3N3O4S2 — CID 142785227

IUPAC1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3C(N)=O)sc2c1
InChIInChI=1S/C17H12F3N3O4S2/c1-29(26,27)9-3-5-12-13(7-9)28-16(22-12)23-15(25)10-4-2-8(17(18,19)20)6-11(10)14(21)24/h2-7H,1H3,(H2,21,24)(H,22,23,25)
InChIKeyWYWONGLDJBASLX-UHFFFAOYSA-N
MW443.43 g/mol
LogP3.07
Rot. Bonds4

About 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide

1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide (PubChem CID 142785227) has the molecular formula C17H12F3N3O4S2 and a molecular weight of 443.43 g/mol. Its IUPAC name is 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
PubChem CID142785227
Molecular FormulaC17H12F3N3O4S2
Molecular Weight443.43 g/mol
Exact Mass443.02
IUPAC Name1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3C(N)=O)sc2c1
InChIInChI=1S/C17H12F3N3O4S2/c1-29(26,27)9-3-5-12-13(7-9)28-16(22-12)23-15(25)10-4-2-8(17(18,19)20)6-11(10)14(21)24/h2-7H,1H3,(H2,21,24)(H,22,23,25)
InChIKeyWYWONGLDJBASLX-UHFFFAOYSA-N
XLogP3.07
TPSA119.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzoic acid
CID 2255145
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-nitrobenzene-1,3-dicarboxamide
CID 174619965
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
2,3,4,5-tetrafluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 8013057
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 55374613
3-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(phenoxymethyl)benzene-1,3-dicarboxamide
CID 142785249
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiadiazole-4-carboxamide
CID 17012662
4-methylsulfanyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 7565342
2-chloro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-(tetrazol-1-yl)benzamide
CID 42570995
5-fluoro-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(tetrazol-1-yl)benzamide
CID 29127937
4-tert-butyl-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)benzamide
CID 4303636
2-chloro-4-methylsulfonyl-N-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]benzamide
CID 25261062

Frequently Asked Questions

What is the IUPAC name of 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The IUPAC name of 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide (CID 142785227) is 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide.
What is the SMILES notation for 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The canonical SMILES for 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)c3ccc(C(F)(F)F)cc3C(N)=O)sc2c1.
What is the InChIKey of 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
The InChIKey is WYWONGLDJBASLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N3O4S2/c1-29(26,27)9-3-5-12-13(7-9)28-16(22-12)23-15(25)10-4-2-8(17(18,19)20)6-11(10)14(21)24/h2-7H,1H3,(H2,21,24)(H,22,23,25).
What are the key properties of 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide?
1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide has a molecular weight of 443.43 g/mol, XLogP of 3.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzene-1,2-dicarboxamide is sourced from PubChem (CID 142785227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).