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

C28H40N2O5S — CID 11857638

IUPAC3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIInChI=1S/C28H40N2O5S/c1-20(2)35-26-8-6-5-7-25(26)21-15-17-30(18-16-21)23-11-9-22(10-12-23)29-36(31,32)24-13-14-27(33-3)28(19-24)34-4/h5-8,13-14,19-23,29H,9-12,15-18H2,1-4H3
InChIKeyACYCBNFGNBHQEP-UHFFFAOYSA-N
MW516.70 g/mol
LogP4.96
Rot. Bonds9

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

3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide (PubChem CID 11857638) has the molecular formula C28H40N2O5S and a molecular weight of 516.70 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide
PubChem CID11857638
Molecular FormulaC28H40N2O5S
Molecular Weight516.70 g/mol
Exact Mass516.27
IUPAC Name3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC
InChIInChI=1S/C28H40N2O5S/c1-20(2)35-26-8-6-5-7-25(26)21-15-17-30(18-16-21)23-11-9-22(10-12-23)29-36(31,32)24-13-14-27(33-3)28(19-24)34-4/h5-8,13-14,19-23,29H,9-12,15-18H2,1-4H3
InChIKeyACYCBNFGNBHQEP-UHFFFAOYSA-N
XLogP4.96
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.70
LogP ≤ 54.96
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
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-(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
4-(difluoromethoxy)-N-((1r,4r)-4-(4-(2-(2,2,2-trifluoroethoxy)phenyl)piperidin-1-yl)cyclohexyl)benzenesulfonamide
CID 44426405

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide (CID 11857638) is 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCC(N3CCC(c4ccccc4OC(C)C)CC3)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide?
The InChIKey is ACYCBNFGNBHQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5S/c1-20(2)35-26-8-6-5-7-25(26)21-15-17-30(18-16-21)23-11-9-22(10-12-23)29-36(31,32)24-13-14-27(33-3)28(19-24)34-4/h5-8,13-14,19-23,29H,9-12,15-18H2,1-4H3.
What are the key properties of 3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-[4-(2-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide has a molecular weight of 516.70 g/mol, XLogP of 4.96, 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-propan-2-yloxyphenyl)piperidin-1-yl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11857638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).