4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide

C16H17ClN2OS — CID 114790171

IUPAC4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)c(SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H17ClN2OS/c1-2-19-16(20)12-5-8-14(18)15(9-12)21-10-11-3-6-13(17)7-4-11/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyJUDUJJOTHYKICS-UHFFFAOYSA-N
MW320.85 g/mol
LogP3.96
Rot. Bonds5

About 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide

4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide (PubChem CID 114790171) has the molecular formula C16H17ClN2OS and a molecular weight of 320.85 g/mol. Its IUPAC name is 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide.

Molecular Properties

Compound Name4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
PubChem CID114790171
Molecular FormulaC16H17ClN2OS
Molecular Weight320.85 g/mol
Exact Mass320.08
IUPAC Name4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
SMILESCCNC(=O)c1ccc(N)c(SCc2ccc(Cl)cc2)c1
InChIInChI=1S/C16H17ClN2OS/c1-2-19-16(20)12-5-8-14(18)15(9-12)21-10-11-3-6-13(17)7-4-11/h3-9H,2,10,18H2,1H3,(H,19,20)
InChIKeyJUDUJJOTHYKICS-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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Related Compounds

4-amino-2-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide
CID 114790207
4-[(2-amino-5-chlorophenyl)sulfanylmethyl]benzamide
CID 79528043
4-amino-N-ethyl-3-(2-methoxyethylsulfanyl)benzamide
CID 55190903
4-amino-N-ethyl-3-(2-methylsulfonylethylsulfanyl)benzamide
CID 63658099
4-amino-3-(2,3-dihydroxypropylsulfanyl)-N-ethylbenzamide
CID 79682265
methyl 3-amino-4-[(4-chlorophenyl)methylsulfanyl]benzoate
CID 114790821
2-[(4-chlorophenyl)methylsulfanyl]-4-fluoroaniline
CID 79147531
3-amino-N-ethyl-4-ethylsulfanylbenzamide
CID 83000148
methyl 4-[(2-amino-4-chlorophenyl)sulfanylmethyl]benzoate
CID 28942620
4-[(2,5-dichlorophenyl)sulfanylmethyl]-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 8756892
4-amino-N-[(4-chlorophenyl)methyl]-3-fluorobenzamide
CID 55102826
4-amino-N-ethyl-3-(3-methylphenyl)sulfanylbenzamide
CID 63358524

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
The IUPAC name of 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide (CID 114790171) is 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide.
What is the SMILES notation for 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
The canonical SMILES for 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide is CCNC(=O)c1ccc(N)c(SCc2ccc(Cl)cc2)c1.
What is the InChIKey of 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
The InChIKey is JUDUJJOTHYKICS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-2-19-16(20)12-5-8-14(18)15(9-12)21-10-11-3-6-13(17)7-4-11/h3-9H,2,10,18H2,1H3,(H,19,20).
What are the key properties of 4-amino-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide?
4-amino-3-[(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-3-[(4-chlorophenyl)methylsulfanyl]-N-ethylbenzamide is sourced from PubChem (CID 114790171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).