trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C16H17F3N2O3S2 — CID 51956693

IUPACtrans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCC[C@@H](C(F)(F)F)C3)sc2c1
InChIInChI=1S/C16H17F3N2O3S2/c1-26(23,24)11-5-6-12-13(8-11)25-15(20-12)21-14(22)9-3-2-4-10(7-9)16(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,20,21,22)/t9-,10-/m1/s1
InChIKeyTVQAMHOFYFHFPH-NXEZZACHSA-N
MW406.45 g/mol
LogP4.01
Rot. Bonds3

About trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 51956693) has the molecular formula C16H17F3N2O3S2 and a molecular weight of 406.45 g/mol. Its IUPAC name is trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID51956693
Molecular FormulaC16H17F3N2O3S2
Molecular Weight406.45 g/mol
Exact Mass406.06
IUPAC Nametrans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCC[C@@H](C(F)(F)F)C3)sc2c1
InChIInChI=1S/C16H17F3N2O3S2/c1-26(23,24)11-5-6-12-13(8-11)25-15(20-12)21-14(22)9-3-2-4-10(7-9)16(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,20,21,22)/t9-,10-/m1/s1
InChIKeyTVQAMHOFYFHFPH-NXEZZACHSA-N
XLogP4.01
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-methylsulfonyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrrolidine-2-carboxamide
CID 27452375
3-cyclohexyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 1222303
3-amino-N-(6-methyl-1,3-benzothiazol-2-yl)cyclohexane-1-carboxamide
CID 63042489
1-cyclopropyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 55374561
1-(4,6-dimethylpyrimidin-2-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 108793963
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 110689746
3-[(6-methylsulfonyl-1,3-benzothiazol-2-yl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3240408
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 55559117
3-methylsulfonyl-5-[[3-(trifluoromethyl)cyclohexanecarbonyl]amino]benzoic acid
CID 119257846
1-(3,4-difluorobenzoyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)azetidine-3-carboxamide
CID 90513773
2-(azepan-1-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 650783
N-(6-chloro-1,3-benzothiazol-2-yl)cyclobutanecarboxamide
CID 836745

Frequently Asked Questions

What is the IUPAC name of trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 51956693) is trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is CS(=O)(=O)c1ccc2nc(NC(=O)[C@@H]3CCC[C@@H](C(F)(F)F)C3)sc2c1.
What is the InChIKey of trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is TVQAMHOFYFHFPH-NXEZZACHSA-N. The full InChI is InChI=1S/C16H17F3N2O3S2/c1-26(23,24)11-5-6-12-13(8-11)25-15(20-12)21-14(22)9-3-2-4-10(7-9)16(17,18)19/h5-6,8-10H,2-4,7H2,1H3,(H,20,21,22)/t9-,10-/m1/s1.
What are the key properties of trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 406.45 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 51956693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).