N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide

C31H33F3N2O3S — CID 77450764

IUPACN-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1=CCC(COCCNC(c2ccccc2)C(NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)=CC1
InChIInChI=1S/C31H33F3N2O3S/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34/h2-16,19,29-30,35-36H,17-18,20-22H2,1H3
InChIKeyJJQOETSCLTYXJH-UHFFFAOYSA-N
MW570.68 g/mol
LogP6.74
Rot. Bonds12

About N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 77450764) has the molecular formula C31H33F3N2O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID77450764
Molecular FormulaC31H33F3N2O3S
Molecular Weight570.68 g/mol
Exact Mass570.22
IUPAC NameN-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCC1=CCC(COCCNC(c2ccccc2)C(NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)=CC1
InChIInChI=1S/C31H33F3N2O3S/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34/h2-16,19,29-30,35-36H,17-18,20-22H2,1H3
InChIKeyJJQOETSCLTYXJH-UHFFFAOYSA-N
XLogP6.74
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 77450764) is N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide is CC1=CCC(COCCNC(c2ccccc2)C(NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)=CC1.
What is the InChIKey of N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JJQOETSCLTYXJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F3N2O3S/c1-23-16-18-24(19-17-23)22-39-21-20-35-29(25-10-4-2-5-11-25)30(26-12-6-3-7-13-26)36-40(37,38)28-15-9-8-14-27(28)31(32,33)34/h2-16,19,29-30,35-36H,17-18,20-22H2,1H3.
What are the key properties of N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 570.68 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(4-methylcyclohexa-1,4-dien-1-yl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 77450764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).