5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide

C25H29ClF4N2O3S — CID 11857793

IUPAC5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C25H29ClF4N2O3S/c26-18-5-10-22(27)24(15-18)36(33,34)31-19-6-8-20(9-7-19)32-13-11-17(12-14-32)21-3-1-2-4-23(21)35-16-25(28,29)30/h1-5,10,15,17,19-20,31H,6-9,11-14,16H2
InChIKeyHNTIGZIKHBPAFD-UHFFFAOYSA-N
MW549.03 g/mol
LogP5.89
Rot. Bonds7

About 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide

5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide (PubChem CID 11857793) has the molecular formula C25H29ClF4N2O3S and a molecular weight of 549.03 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
PubChem CID11857793
Molecular FormulaC25H29ClF4N2O3S
Molecular Weight549.03 g/mol
Exact Mass548.15
IUPAC Name5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESO=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F
InChIInChI=1S/C25H29ClF4N2O3S/c26-18-5-10-22(27)24(15-18)36(33,34)31-19-6-8-20(9-7-19)32-13-11-17(12-14-32)21-3-1-2-4-23(21)35-16-25(28,29)30/h1-5,10,15,17,19-20,31H,6-9,11-14,16H2
InChIKeyHNTIGZIKHBPAFD-UHFFFAOYSA-N
XLogP5.89
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.03
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The IUPAC name of 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide (CID 11857793) is 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide is O=S(=O)(NC1CCC(N2CCC(c3ccccc3OCC(F)(F)F)CC2)CC1)c1cc(Cl)ccc1F.
What is the InChIKey of 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The InChIKey is HNTIGZIKHBPAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF4N2O3S/c26-18-5-10-22(27)24(15-18)36(33,34)31-19-6-8-20(9-7-19)32-13-11-17(12-14-32)21-3-1-2-4-23(21)35-16-25(28,29)30/h1-5,10,15,17,19-20,31H,6-9,11-14,16H2.
What are the key properties of 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide has a molecular weight of 549.03 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11857793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).