trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

C16H20F3NO5S — CID 94188351

IUPACtrans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)cc1OC
InChIInChI=1S/C16H20F3NO5S/c1-24-13-8-7-10(9-14(13)25-2)26(22,23)20-15(21)11-5-3-4-6-12(11)16(17,18)19/h7-9,11-12H,3-6H2,1-2H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyCNOTTWJDQLFNDX-RYUDHWBXSA-N
MW395.40 g/mol
LogP2.88
Rot. Bonds5

About trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 94188351) has the molecular formula C16H20F3NO5S and a molecular weight of 395.40 g/mol. Its IUPAC name is trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID94188351
Molecular FormulaC16H20F3NO5S
Molecular Weight395.40 g/mol
Exact Mass395.10
IUPAC Nametrans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCOc1ccc(S(=O)(=O)NC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)cc1OC
InChIInChI=1S/C16H20F3NO5S/c1-24-13-8-7-10(9-14(13)25-2)26(22,23)20-15(21)11-5-3-4-6-12(11)16(17,18)19/h7-9,11-12H,3-6H2,1-2H3,(H,20,21)/t11-,12-/m0/s1
InChIKeyCNOTTWJDQLFNDX-RYUDHWBXSA-N
XLogP2.88
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,2S)-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 94189601
3,4-dimethoxy-N-[(1R,2R)-2-(trifluoromethyl)cyclohexyl]benzamide
CID 35232205
N-(cycloheptylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 3739924
N-(3,4-dimethoxyphenyl)sulfonyl-3-methylfuran-2-carboxamide
CID 56814792
[(1S,2S)-2-azanidylcyclohexyl]-(3,4-dimethoxyphenyl)sulfonylazanide;carbanide;ruthenium(4+);trifluoromethanesulfonate
CID 134958398
N-(3,4-dimethoxyphenyl)sulfonyl-3-methylbutanamide
CID 47115056
3-(3,4-dimethoxyphenyl)-N-[2-(trifluoromethyl)cyclohexyl]propanamide
CID 43046784
cis-methyl (1S,2R)-2-(trifluoromethyl)cyclohexane-1-carboxylate
CID 129381648
ethyl N-[(3,4-dimethoxyphenyl)sulfonylamino]carbamate
CID 26970116
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-(3,4-dimethoxyphenyl)sulfonyl-3-fluorobenzamide
CID 75401968
(2R)-N-cyclopropyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]propanamide
CID 7369499

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 94188351) is trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is COc1ccc(S(=O)(=O)NC(=O)[C@H]2CCCC[C@@H]2C(F)(F)F)cc1OC.
What is the InChIKey of trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is CNOTTWJDQLFNDX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20F3NO5S/c1-24-13-8-7-10(9-14(13)25-2)26(22,23)20-15(21)11-5-3-4-6-12(11)16(17,18)19/h7-9,11-12H,3-6H2,1-2H3,(H,20,21)/t11-,12-/m0/s1.
What are the key properties of trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 395.40 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-N-(3,4-dimethoxyphenyl)sulfonyl-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 94188351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).