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

C26H34F3N3O5S — CID 11505007

IUPAC3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIInChI=1S/C26H34F3N3O5S/c1-35-24-12-11-21(17-25(24)36-2)38(33,34)30-19-7-9-20(10-8-19)31-13-15-32(16-14-31)22-5-3-4-6-23(22)37-18-26(27,28)29/h3-6,11-12,17,19-20,30H,7-10,13-16,18H2,1-2H3
InChIKeyKBDQCTAMVLZQJL-UHFFFAOYSA-N
MW557.64 g/mol
LogP4.06
Rot. Bonds9

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

3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide (PubChem CID 11505007) has the molecular formula C26H34F3N3O5S and a molecular weight of 557.64 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide
PubChem CID11505007
Molecular FormulaC26H34F3N3O5S
Molecular Weight557.64 g/mol
Exact Mass557.22
IUPAC Name3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC2CCC(N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC
InChIInChI=1S/C26H34F3N3O5S/c1-35-24-12-11-21(17-25(24)36-2)38(33,34)30-19-7-9-20(10-8-19)31-13-15-32(16-14-31)22-5-3-4-6-23(22)37-18-26(27,28)29/h3-6,11-12,17,19-20,30H,7-10,13-16,18H2,1-2H3
InChIKeyKBDQCTAMVLZQJL-UHFFFAOYSA-N
XLogP4.06
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.64
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide (CID 11505007) is 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide is COc1ccc(S(=O)(=O)NC2CCC(N3CCN(c4ccccc4OCC(F)(F)F)CC3)CC2)cc1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide?
The InChIKey is KBDQCTAMVLZQJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O5S/c1-35-24-12-11-21(17-25(24)36-2)38(33,34)30-19-7-9-20(10-8-19)31-13-15-32(16-14-31)22-5-3-4-6-23(22)37-18-26(27,28)29/h3-6,11-12,17,19-20,30H,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]piperazin-1-yl]cyclohexyl]benzenesulfonamide?
3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide has a molecular weight of 557.64 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[4-[2-(2,2,2-trifluoroethoxy)phenyl]piperazin-1-yl]cyclohexyl]benzenesulfonamide is sourced from PubChem (CID 11505007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).