N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide

C31H31F3N2O3S — CID 56928564

IUPACN-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C31H31F3N2O3S/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/h2-19,29-30,35-36H,20-22H2,1H3/t29-,30-/m1/s1
InChIKeyJECVXOFWMNFUJO-LOYHVIPDSA-N
MW568.66 g/mol
LogP6.58
Rot. Bonds12

About N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide

N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 56928564) has the molecular formula C31H31F3N2O3S and a molecular weight of 568.66 g/mol. Its IUPAC name is N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
PubChem CID56928564
Molecular FormulaC31H31F3N2O3S
Molecular Weight568.66 g/mol
Exact Mass568.20
IUPAC NameN-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1
InChIInChI=1S/C31H31F3N2O3S/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/h2-19,29-30,35-36H,20-22H2,1H3/t29-,30-/m1/s1
InChIKeyJECVXOFWMNFUJO-LOYHVIPDSA-N
XLogP6.58
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.66
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide (CID 56928564) is N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide is Cc1ccc(COCCN[C@H](c2ccccc2)[C@H](NS(=O)(=O)c2ccccc2C(F)(F)F)c2ccccc2)cc1.
What is the InChIKey of N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is JECVXOFWMNFUJO-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H31F3N2O3S/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/h2-19,29-30,35-36H,20-22H2,1H3/t29-,30-/m1/s1.
What are the key properties of N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide?
N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 568.66 g/mol, XLogP of 6.58, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-[2-[(4-methylphenyl)methoxy]ethylamino]-1,2-diphenylethyl]-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 56928564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).