trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

C18H23F3N2O4S — CID 52514435

IUPACtrans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)14-3-1-2-13(12-14)17(24)22-15-4-6-16(7-5-15)28(25,26)23-8-10-27-11-9-23/h4-7,13-14H,1-3,8-12H2,(H,22,24)/t13-,14-/m0/s1
InChIKeyVSIJQCUOCLXVDX-KBPBESRZSA-N
MW420.45 g/mol
LogP3.01
Rot. Bonds4

About trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide

trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 52514435) has the molecular formula C18H23F3N2O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID52514435
Molecular FormulaC18H23F3N2O4S
Molecular Weight420.45 g/mol
Exact Mass420.13
IUPAC Nametrans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C18H23F3N2O4S/c19-18(20,21)14-3-1-2-13(12-14)17(24)22-15-4-6-16(7-5-15)28(25,26)23-8-10-27-11-9-23/h4-7,13-14H,1-3,8-12H2,(H,22,24)/t13-,14-/m0/s1
InChIKeyVSIJQCUOCLXVDX-KBPBESRZSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-piperidin-1-ylsulfonylphenyl)oxane-4-carboxamide
CID 31962865
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
(2R)-N-(4-morpholin-4-ylsulfonylphenyl)oxolane-2-carboxamide
CID 975970
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-morpholin-4-ylsulfonylphenyl)-1-phenylpiperidine-4-carboxamide
CID 17152446
(2R)-1-(4-fluorophenyl)sulfonyl-N-(4-morpholin-4-ylsulfonylphenyl)pyrrolidine-2-carboxamide
CID 40797428
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-3-carboxamide
CID 100525168
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100664460
(2S,6S)-2,6-dimethyl-N-(4-morpholin-4-ylsulfonylphenyl)piperidine-1-carbothioamide
CID 27522121
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopentanecarboxylate
CID 7717653
N-[4-(azepan-1-ylsulfonyl)phenyl]-9-oxobicyclo[3.3.1]nonane-3-carboxamide
CID 46797295

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide (CID 52514435) is trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)[C@H]1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is VSIJQCUOCLXVDX-KBPBESRZSA-N. The full InChI is InChI=1S/C18H23F3N2O4S/c19-18(20,21)14-3-1-2-13(12-14)17(24)22-15-4-6-16(7-5-15)28(25,26)23-8-10-27-11-9-23/h4-7,13-14H,1-3,8-12H2,(H,22,24)/t13-,14-/m0/s1.
What are the key properties of trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide?
trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-N-(4-morpholin-4-ylsulfonylphenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 52514435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).