4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C30H32ClF3N2O2S — CID 90957662

IUPAC4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(c1cccc(C(F)(F)F)c1)C1CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C30H32ClF3N2O2S/c31-24-13-15-27(16-14-24)39(37,38)36(26-10-6-9-23(21-26)30(32,33)34)25-17-19-35(20-18-25)29-12-5-4-11-28(29)22-7-2-1-3-8-22/h1-3,6-10,13-16,21,25,28-29H,4-5,11-12,17-20H2/t28-,29-/m1/s1
InChIKeyOEQPSYHQDGLONX-FQLXRVMXSA-N
MW577.11 g/mol
LogP7.74
Rot. Bonds6

About 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 90957662) has the molecular formula C30H32ClF3N2O2S and a molecular weight of 577.11 g/mol. Its IUPAC name is 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID90957662
Molecular FormulaC30H32ClF3N2O2S
Molecular Weight577.11 g/mol
Exact Mass576.18
IUPAC Name4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=S(=O)(c1ccc(Cl)cc1)N(c1cccc(C(F)(F)F)c1)C1CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C30H32ClF3N2O2S/c31-24-13-15-27(16-14-24)39(37,38)36(26-10-6-9-23(21-26)30(32,33)34)25-17-19-35(20-18-25)29-12-5-4-11-28(29)22-7-2-1-3-8-22/h1-3,6-10,13-16,21,25,28-29H,4-5,11-12,17-20H2/t28-,29-/m1/s1
InChIKeyOEQPSYHQDGLONX-FQLXRVMXSA-N
XLogP7.74
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.11
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 90957662) is 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=S(=O)(c1ccc(Cl)cc1)N(c1cccc(C(F)(F)F)c1)C1CCN([C@@H]2CCCC[C@@H]2c2ccccc2)CC1.
What is the InChIKey of 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is OEQPSYHQDGLONX-FQLXRVMXSA-N. The full InChI is InChI=1S/C30H32ClF3N2O2S/c31-24-13-15-27(16-14-24)39(37,38)36(26-10-6-9-23(21-26)30(32,33)34)25-17-19-35(20-18-25)29-12-5-4-11-28(29)22-7-2-1-3-8-22/h1-3,6-10,13-16,21,25,28-29H,4-5,11-12,17-20H2/t28-,29-/m1/s1.
What are the key properties of 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 577.11 g/mol, XLogP of 7.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[(1R,2R)-2-phenylcyclohexyl]piperidin-4-yl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 90957662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).