N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide

C37H34ClF3N2O3S — CID 10153508

IUPACN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C37H34ClF3N2O3S/c38-36-30(17-10-22-35(36)37(39,40)41)26-43(27-34(28-13-4-1-5-14-28)29-15-6-2-7-16-29)23-12-24-46-32-19-11-18-31(25-32)42-47(44,45)33-20-8-3-9-21-33/h1-11,13-22,25,34,42H,12,23-24,26-27H2
InChIKeyIRGPNGASVTXYTJ-UHFFFAOYSA-N
MW679.20 g/mol
LogP9.26
Rot. Bonds14

About N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide

N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide (PubChem CID 10153508) has the molecular formula C37H34ClF3N2O3S and a molecular weight of 679.20 g/mol. Its IUPAC name is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide
PubChem CID10153508
Molecular FormulaC37H34ClF3N2O3S
Molecular Weight679.20 g/mol
Exact Mass678.19
IUPAC NameN-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C37H34ClF3N2O3S/c38-36-30(17-10-22-35(36)37(39,40)41)26-43(27-34(28-13-4-1-5-14-28)29-15-6-2-7-16-29)23-12-24-46-32-19-11-18-31(25-32)42-47(44,45)33-20-8-3-9-21-33/h1-11,13-22,25,34,42H,12,23-24,26-27H2
InChIKeyIRGPNGASVTXYTJ-UHFFFAOYSA-N
XLogP9.26
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.20
LogP ≤ 59.26
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide (CID 10153508) is N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide is O=S(=O)(Nc1cccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide?
The InChIKey is IRGPNGASVTXYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34ClF3N2O3S/c38-36-30(17-10-22-35(36)37(39,40)41)26-43(27-34(28-13-4-1-5-14-28)29-15-6-2-7-16-29)23-12-24-46-32-19-11-18-31(25-32)42-47(44,45)33-20-8-3-9-21-33/h1-11,13-22,25,34,42H,12,23-24,26-27H2.
What are the key properties of N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide?
N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide has a molecular weight of 679.20 g/mol, XLogP of 9.26, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-(2,2-diphenylethyl)amino]propoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 10153508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).