N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide

C16H17ClN2OS — CID 30053679

IUPACN-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
SMILESNc1ccc(NC(=O)CCSCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c17-14-10-13(18)6-7-15(14)19-16(20)8-9-21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H,19,20)
InChIKeyQRJUBWWEXJNFSQ-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.18
Rot. Bonds6

About N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide

N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide (PubChem CID 30053679) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide.

Molecular Properties

Compound NameN-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
PubChem CID30053679
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC NameN-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide
SMILESNc1ccc(NC(=O)CCSCc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H17ClN2OS/c17-14-10-13(18)6-7-15(14)19-16(20)8-9-21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H,19,20)
InChIKeyQRJUBWWEXJNFSQ-UHFFFAOYSA-N
XLogP4.18
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(3-benzylsulfanylpropanoylamino)-3-chlorobenzoate
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N-(4-amino-2-chlorophenyl)-3-(3-hydroxybutan-2-ylsulfanyl)propanamide
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CID 8797275
N-(4-amino-2-chlorophenyl)-2-(2-chlorophenyl)acetamide
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CID 28776887
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Frequently Asked Questions

What is the IUPAC name of N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide?
The IUPAC name of N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide (CID 30053679) is N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide.
What is the SMILES notation for N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide?
The canonical SMILES for N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide is Nc1ccc(NC(=O)CCSCc2ccccc2)c(Cl)c1.
What is the InChIKey of N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide?
The InChIKey is QRJUBWWEXJNFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-14-10-13(18)6-7-15(14)19-16(20)8-9-21-11-12-4-2-1-3-5-12/h1-7,10H,8-9,11,18H2,(H,19,20).
What are the key properties of N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide?
N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide has a molecular weight of 320.84 g/mol, XLogP of 4.18, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-2-chlorophenyl)-3-benzylsulfanylpropanamide is sourced from PubChem (CID 30053679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).