N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide

C27H36F2N2O5S — CID 11857862

IUPACN-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIInChI=1S/C27H36F2N2O5S/c1-34-25-12-11-22(17-26(25)35-2)37(32,33)30-20-7-9-21(10-8-20)31-15-13-19(14-16-31)23-5-3-4-6-24(23)36-18-27(28)29/h3-6,11-12,17,19-21,27,30H,7-10,13-16,18H2,1-2H3
InChIKeyQLLKZBYEHJGRHK-UHFFFAOYSA-N
MW538.66 g/mol
LogP4.82
Rot. Bonds10

About N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide

N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 11857862) has the molecular formula C27H36F2N2O5S and a molecular weight of 538.66 g/mol. Its IUPAC name is N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID11857862
Molecular FormulaC27H36F2N2O5S
Molecular Weight538.66 g/mol
Exact Mass538.23
IUPAC NameN-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC
InChIInChI=1S/C27H36F2N2O5S/c1-34-25-12-11-22(17-26(25)35-2)37(32,33)30-20-7-9-21(10-8-20)31-15-13-19(14-16-31)23-5-3-4-6-24(23)36-18-27(28)29/h3-6,11-12,17,19-21,27,30H,7-10,13-16,18H2,1-2H3
InChIKeyQLLKZBYEHJGRHK-UHFFFAOYSA-N
XLogP4.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.66
LogP ≤ 54.82
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
3,4-dimethoxy-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 11857709
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-(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 N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide (CID 11857862) is N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OCC(F)F)CC3)CC2)cc1OC.
What is the InChIKey of N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is QLLKZBYEHJGRHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N2O5S/c1-34-25-12-11-22(17-26(25)35-2)37(32,33)30-20-7-9-21(10-8-20)31-15-13-19(14-16-31)23-5-3-4-6-24(23)36-18-27(28)29/h3-6,11-12,17,19-21,27,30H,7-10,13-16,18H2,1-2H3.
What are the key properties of N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 538.66 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(2,2-difluoroethoxy)phenyl]piperidin-1-yl]cyclohexyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 11857862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).