3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide

C35H38N2OS — CID 143692731

IUPAC3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide
SMILESNSc1cccc(C(=O)N(CCCc2cccc(C3CCC3)c2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H38N2OS/c36-39-33-21-9-20-32(26-33)35(38)37(23-10-12-27-11-7-19-31(25-27)28-17-8-18-28)24-22-34(29-13-3-1-4-14-29)30-15-5-2-6-16-30/h1-7,9,11,13-16,19-21,25-26,28,34H,8,10,12,17-18,22-24,36H2
InChIKeyDNGQGZITWYPFAE-UHFFFAOYSA-N
MW534.77 g/mol
LogP8.22
Rot. Bonds12

About 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide

3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide (PubChem CID 143692731) has the molecular formula C35H38N2OS and a molecular weight of 534.77 g/mol. Its IUPAC name is 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide.

Molecular Properties

Compound Name3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide
PubChem CID143692731
Molecular FormulaC35H38N2OS
Molecular Weight534.77 g/mol
Exact Mass534.27
IUPAC Name3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide
SMILESNSc1cccc(C(=O)N(CCCc2cccc(C3CCC3)c2)CCC(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C35H38N2OS/c36-39-33-21-9-20-32(26-33)35(38)37(23-10-12-27-11-7-19-31(25-27)28-17-8-18-28)24-22-34(29-13-3-1-4-14-29)30-15-5-2-6-16-30/h1-7,9,11,13-16,19-21,25-26,28,34H,8,10,12,17-18,22-24,36H2
InChIKeyDNGQGZITWYPFAE-UHFFFAOYSA-N
XLogP8.22
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.77
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide?
The IUPAC name of 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide (CID 143692731) is 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide.
What is the SMILES notation for 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide?
The canonical SMILES for 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide is NSc1cccc(C(=O)N(CCCc2cccc(C3CCC3)c2)CCC(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide?
The InChIKey is DNGQGZITWYPFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2OS/c36-39-33-21-9-20-32(26-33)35(38)37(23-10-12-27-11-7-19-31(25-27)28-17-8-18-28)24-22-34(29-13-3-1-4-14-29)30-15-5-2-6-16-30/h1-7,9,11,13-16,19-21,25-26,28,34H,8,10,12,17-18,22-24,36H2.
What are the key properties of 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide?
3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide has a molecular weight of 534.77 g/mol, XLogP of 8.22, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminosulfanyl-N-[3-(3-cyclobutylphenyl)propyl]-N-(3,3-diphenylpropyl)benzamide is sourced from PubChem (CID 143692731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).