3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide

C27H35F3N2O5S — CID 11857709

IUPAC3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIInChI=1S/C27H35F3N2O5S/c1-35-25-12-11-22(17-26(25)36-2)38(33,34)31-20-7-9-21(10-8-20)32-15-13-19(14-16-32)23-5-3-4-6-24(23)37-18-27(28,29)30/h3-6,11-12,17,19-21,31H,7-10,13-16,18H2,1-2H3
InChIKeyUSIWFTPEBGPOSA-UHFFFAOYSA-N
MW556.65 g/mol
LogP5.11
Rot. Bonds9

About 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide

3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide (PubChem CID 11857709) has the molecular formula C27H35F3N2O5S and a molecular weight of 556.65 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
PubChem CID11857709
Molecular FormulaC27H35F3N2O5S
Molecular Weight556.65 g/mol
Exact Mass556.22
IUPAC Name3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIInChI=1S/C27H35F3N2O5S/c1-35-25-12-11-22(17-26(25)36-2)38(33,34)31-20-7-9-21(10-8-20)32-15-13-19(14-16-32)23-5-3-4-6-24(23)37-18-27(28,29)30/h3-6,11-12,17,19-21,31H,7-10,13-16,18H2,1-2H3
InChIKeyUSIWFTPEBGPOSA-UHFFFAOYSA-N
XLogP5.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-((1r,4r)-4-(4-(2-cyclopropoxyphenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11519153
N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857638
4-fluoro-N-[1-[2-(2-propan-2-ylphenoxy)ethyl]piperidin-4-yl]benzenesulfonamide
CID 71454999
4-fluoro-N-[1-[3-(2-propan-2-ylphenoxy)propyl]piperidin-4-yl]benzenesulfonamide
CID 145974189
3,4-difluoro-N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857639
N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)-2,3-dihydrobenzo[b][1,4]dioxine-6-sulfonamide
CID 11857791
3-(difluoromethoxy)-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857794
N-((1r,4r)-4-(4-(2-(2-fluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857861
N-((1r,4r)-4-(4-(2-(2,2-difluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857862
N-((1r,4r)-4-(4-(4-fluoro-2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857863
N-((1r,4r)-4-(4-(5-fluoro-2-isopropoxyphenyl)piperidin-1-yl)cyclohexyl)-3,4-dimethoxybenzenesulfonamide
CID 11857864
N-((1r,4r)-4-(4-(2-cyclopropoxyphenyl)piperidin-1-yl)cyclohexyl)benzo[d][1,3]dioxole-5-sulfonamide
CID 44426404

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide (CID 11857709) is 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The InChIKey is USIWFTPEBGPOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N2O5S/c1-35-25-12-11-22(17-26(25)36-2)38(33,34)31-20-7-9-21(10-8-20)32-15-13-19(14-16-32)23-5-3-4-6-24(23)37-18-27(28,29)30/h3-6,11-12,17,19-21,31H,7-10,13-16,18H2,1-2H3.
What are the key properties of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide has a molecular weight of 556.65 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11857709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).