4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide

C16H17ClN2OS — CID 114790207

IUPAC4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)cc1SCc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-2-19-16(20)14-8-7-13(18)9-15(14)21-10-11-3-5-12(17)6-4-11/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyZEJHTOYYZBNFIU-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.96
Rot. Bonds5

About 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide

4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide (PubChem CID 114790207) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
PubChem CID114790207
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)cc1SCc1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2OS/c1-2-19-16(20)14-8-7-13(18)9-15(14)21-10-11-3-5-12(17)6-4-11/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyZEJHTOYYZBNFIU-UHFFFAOYSA-N
XLogP3.96
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.85
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
The IUPAC name of 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide (CID 114790207) is 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide.
What is the SMILES notation for 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
The canonical SMILES for 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide is CCNC(=O)c1ccc(N)cc1SCc1ccc(Cl)cc1.
What is the InChIKey of 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
The InChIKey is ZEJHTOYYZBNFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-2-19-16(20)14-8-7-13(18)9-15(14)21-10-11-3-5-12(17)6-4-11/h3-9H,2,10,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide has a molecular weight of 320.85 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide is sourced from PubChem (CID 114790207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).