N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide

C20H24N2O2S — CID 2205207

IUPACN-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-2-3-14-21-20(24)17-11-7-8-12-18(17)22-19(23)13-15-25-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyQVILDLBJSRAUMQ-UHFFFAOYSA-N
MW356.49 g/mol
LogP4.34
Rot. Bonds9

About N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide

N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide (PubChem CID 2205207) has the molecular formula C20H24N2O2S and a molecular weight of 356.49 g/mol. Its IUPAC name is N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide
PubChem CID2205207
Molecular FormulaC20H24N2O2S
Molecular Weight356.49 g/mol
Exact Mass356.16
IUPAC NameN-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide
SMILESCCCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1
InChIInChI=1S/C20H24N2O2S/c1-2-3-14-21-20(24)17-11-7-8-12-18(17)22-19(23)13-15-25-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,21,24)(H,22,23)
InChIKeyQVILDLBJSRAUMQ-UHFFFAOYSA-N
XLogP4.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.49
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide?
The IUPAC name of N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide (CID 2205207) is N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide.
What is the SMILES notation for N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide?
The canonical SMILES for N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide is CCCCNC(=O)c1ccccc1NC(=O)CCSc1ccccc1.
What is the InChIKey of N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide?
The InChIKey is QVILDLBJSRAUMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O2S/c1-2-3-14-21-20(24)17-11-7-8-12-18(17)22-19(23)13-15-25-16-9-5-4-6-10-16/h4-12H,2-3,13-15H2,1H3,(H,21,24)(H,22,23).
What are the key properties of N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide?
N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide has a molecular weight of 356.49 g/mol, XLogP of 4.34, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(3-phenylsulfanylpropanoylamino)benzamide is sourced from PubChem (CID 2205207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).