3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

C27H34F3N7O2S — CID 118266462

IUPAC3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCC1CCC(N2CCC(c3ccc(-c4ccc(C(F)(F)F)c(S(N)(=O)=O)c4-c4nn[nH]n4)cc3)CC2)CC1
InChIInChI=1S/C27H34F3N7O2S/c28-27(29,30)23-10-9-22(24(25(23)40(32,38)39)26-33-35-36-34-26)20-5-3-18(4-6-20)19-12-15-37(16-13-19)21-7-1-17(2-8-21)11-14-31/h3-6,9-10,17,19,21H,1-2,7-8,11-16,31H2,(H2,32,38,39)(H,33,34,35,36)
InChIKeyMMCKHPVVCCXYQP-UHFFFAOYSA-N
MW577.68 g/mol
LogP4.29
Rot. Bonds7

About 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide

3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (PubChem CID 118266462) has the molecular formula C27H34F3N7O2S and a molecular weight of 577.68 g/mol. Its IUPAC name is 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
PubChem CID118266462
Molecular FormulaC27H34F3N7O2S
Molecular Weight577.68 g/mol
Exact Mass577.24
IUPAC Name3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide
SMILESNCCC1CCC(N2CCC(c3ccc(-c4ccc(C(F)(F)F)c(S(N)(=O)=O)c4-c4nn[nH]n4)cc3)CC2)CC1
InChIInChI=1S/C27H34F3N7O2S/c28-27(29,30)23-10-9-22(24(25(23)40(32,38)39)26-33-35-36-34-26)20-5-3-18(4-6-20)19-12-15-37(16-13-19)21-7-1-17(2-8-21)11-14-31/h3-6,9-10,17,19,21H,1-2,7-8,11-16,31H2,(H2,32,38,39)(H,33,34,35,36)
InChIKeyMMCKHPVVCCXYQP-UHFFFAOYSA-N
XLogP4.29
TPSA143.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide (CID 118266462) is 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is NCCC1CCC(N2CCC(c3ccc(-c4ccc(C(F)(F)F)c(S(N)(=O)=O)c4-c4nn[nH]n4)cc3)CC2)CC1.
What is the InChIKey of 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
The InChIKey is MMCKHPVVCCXYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N7O2S/c28-27(29,30)23-10-9-22(24(25(23)40(32,38)39)26-33-35-36-34-26)20-5-3-18(4-6-20)19-12-15-37(16-13-19)21-7-1-17(2-8-21)11-14-31/h3-6,9-10,17,19,21H,1-2,7-8,11-16,31H2,(H2,32,38,39)(H,33,34,35,36).
What are the key properties of 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide?
3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide has a molecular weight of 577.68 g/mol, XLogP of 4.29, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(2-aminoethyl)cyclohexyl]piperidin-4-yl]phenyl]-2-(2H-tetrazol-5-yl)-6-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118266462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).