N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide

C18H27ClN2O2S — CID 54567207

IUPACN-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide
SMILESCCCCNC(=O)c1ccc(SCC)c(NC(=O)CCCCCl)c1
InChIInChI=1S/C18H27ClN2O2S/c1-3-5-12-20-18(23)14-9-10-16(24-4-2)15(13-14)21-17(22)8-6-7-11-19/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZURKIBHQBORESF-UHFFFAOYSA-N
MW370.95 g/mol
LogP4.68
Rot. Bonds11

About N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide

N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide (PubChem CID 54567207) has the molecular formula C18H27ClN2O2S and a molecular weight of 370.95 g/mol. Its IUPAC name is N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide
PubChem CID54567207
Molecular FormulaC18H27ClN2O2S
Molecular Weight370.95 g/mol
Exact Mass370.15
IUPAC NameN-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide
SMILESCCCCNC(=O)c1ccc(SCC)c(NC(=O)CCCCCl)c1
InChIInChI=1S/C18H27ClN2O2S/c1-3-5-12-20-18(23)14-9-10-16(24-4-2)15(13-14)21-17(22)8-6-7-11-19/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22)
InChIKeyZURKIBHQBORESF-UHFFFAOYSA-N
XLogP4.68
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide?
The IUPAC name of N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide (CID 54567207) is N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide.
What is the SMILES notation for N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide?
The canonical SMILES for N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide is CCCCNC(=O)c1ccc(SCC)c(NC(=O)CCCCCl)c1.
What is the InChIKey of N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide?
The InChIKey is ZURKIBHQBORESF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClN2O2S/c1-3-5-12-20-18(23)14-9-10-16(24-4-2)15(13-14)21-17(22)8-6-7-11-19/h9-10,13H,3-8,11-12H2,1-2H3,(H,20,23)(H,21,22).
What are the key properties of N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide?
N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide has a molecular weight of 370.95 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(5-chloropentanoylamino)-4-ethylsulfanylbenzamide is sourced from PubChem (CID 54567207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).