N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C31H37F3N2O3S — CID 10210186

IUPACN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H37F3N2O3S/c1-3-39-30-22-23(2)6-15-29(30)26-16-20-36(21-17-26)19-5-4-18-35-40(37,38)28-13-9-25(10-14-28)24-7-11-27(12-8-24)31(32,33)34/h6-15,22,26,35H,3-5,16-21H2,1-2H3
InChIKeyHLWYCBFFRQQFJS-UHFFFAOYSA-N
MW574.71 g/mol
LogP7.02
Rot. Bonds11

About N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide

N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10210186) has the molecular formula C31H37F3N2O3S and a molecular weight of 574.71 g/mol. Its IUPAC name is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID10210186
Molecular FormulaC31H37F3N2O3S
Molecular Weight574.71 g/mol
Exact Mass574.25
IUPAC NameN-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCCOc1cc(C)ccc1C1CCN(CCCCNS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C31H37F3N2O3S/c1-3-39-30-22-23(2)6-15-29(30)26-16-20-36(21-17-26)19-5-4-18-35-40(37,38)28-13-9-25(10-14-28)24-7-11-27(12-8-24)31(32,33)34/h6-15,22,26,35H,3-5,16-21H2,1-2H3
InChIKeyHLWYCBFFRQQFJS-UHFFFAOYSA-N
XLogP7.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 126581729
N-[4-[4-(2-ethoxy-4-methylanilino)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 68516334
N-[4-[4-[4-ethyl-2-(2-hydroxyethoxy)phenyl]piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzamide;hydrochloride
CID 44532847
4-(4-methylphenyl)-N-[4-(4-piperidin-1-ylpiperidin-1-yl)butyl]benzenesulfonamide
CID 123454556
4-(4-methylphenyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]benzenesulfonamide
CID 118462234
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
N-[4-[4-(2-ethoxy-4-ethylphenyl)piperidin-1-yl]butyl]-2-(4-methylsulfonylphenyl)benzamide
CID 91111367
N-(4-hydroxybutyl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 11682252
N-[1-[4-(2,6-diethoxyanilino)butyl]piperidin-4-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 139949097
4-[(4-chlorobenzoyl)amino]-N-[4-[4-[2-(cyclopropylmethoxy)-4-methylphenyl]piperidin-1-yl]butyl]benzamide
CID 44532603
N-[2-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzenesulfonamide
CID 26539867
N-(2-piperazin-1-ylethyl)-4-(trifluoromethyl)benzenesulfonamide
CID 119966218

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10210186) is N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is CCOc1cc(C)ccc1C1CCN(CCCCNS(=O)(=O)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is HLWYCBFFRQQFJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37F3N2O3S/c1-3-39-30-22-23(2)6-15-29(30)26-16-20-36(21-17-26)19-5-4-18-35-40(37,38)28-13-9-25(10-14-28)24-7-11-27(12-8-24)31(32,33)34/h6-15,22,26,35H,3-5,16-21H2,1-2H3.
What are the key properties of N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 574.71 g/mol, XLogP of 7.02, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2-ethoxy-4-methylphenyl)piperidin-1-yl]butyl]-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10210186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).