N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide

C23H37F3N2O4S — CID 140795818

IUPACN-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
SMILESCCN(C1CCCC(CN2C(=O)OC3CCCCC32)C1)S(=O)(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C23H37F3N2O4S/c1-2-28(33(30,31)19-10-6-8-17(14-19)23(24,25)26)18-9-5-7-16(13-18)15-27-20-11-3-4-12-21(20)32-22(27)29/h16-21H,2-15H2,1H3
InChIKeyNTGNLCYLQIWKDJ-UHFFFAOYSA-N
MW494.62 g/mol
LogP5.08
Rot. Bonds6

About N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide

N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide (PubChem CID 140795818) has the molecular formula C23H37F3N2O4S and a molecular weight of 494.62 g/mol. Its IUPAC name is N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
PubChem CID140795818
Molecular FormulaC23H37F3N2O4S
Molecular Weight494.62 g/mol
Exact Mass494.24
IUPAC NameN-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide
SMILESCCN(C1CCCC(CN2C(=O)OC3CCCCC32)C1)S(=O)(=O)C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C23H37F3N2O4S/c1-2-28(33(30,31)19-10-6-8-17(14-19)23(24,25)26)18-9-5-7-16(13-18)15-27-20-11-3-4-12-21(20)32-22(27)29/h16-21H,2-15H2,1H3
InChIKeyNTGNLCYLQIWKDJ-UHFFFAOYSA-N
XLogP5.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.62
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
The IUPAC name of N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide (CID 140795818) is N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide.
What is the SMILES notation for N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
The canonical SMILES for N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide is CCN(C1CCCC(CN2C(=O)OC3CCCCC32)C1)S(=O)(=O)C1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
The InChIKey is NTGNLCYLQIWKDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37F3N2O4S/c1-2-28(33(30,31)19-10-6-8-17(14-19)23(24,25)26)18-9-5-7-16(13-18)15-27-20-11-3-4-12-21(20)32-22(27)29/h16-21H,2-15H2,1H3.
What are the key properties of N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide?
N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide has a molecular weight of 494.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-[(2-oxo-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-3-yl)methyl]cyclohexyl]-3-(trifluoromethyl)cyclohexane-1-sulfonamide is sourced from PubChem (CID 140795818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).