N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide

C16H16ClNOS — CID 107022021

IUPACN-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(S)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16ClNOS/c1-11-7-8-14(13(17)9-11)18-16(19)15(20)10-12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H,18,19)
InChIKeyMZKSAFNKVTYTSN-UHFFFAOYSA-N
MW305.83 g/mol
LogP4.13
Rot. Bonds4

About N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide

N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide (PubChem CID 107022021) has the molecular formula C16H16ClNOS and a molecular weight of 305.83 g/mol. Its IUPAC name is N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
PubChem CID107022021
Molecular FormulaC16H16ClNOS
Molecular Weight305.83 g/mol
Exact Mass305.06
IUPAC NameN-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
SMILESCc1ccc(NC(=O)C(S)Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C16H16ClNOS/c1-11-7-8-14(13(17)9-11)18-16(19)15(20)10-12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H,18,19)
InChIKeyMZKSAFNKVTYTSN-UHFFFAOYSA-N
XLogP4.13
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-chlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107022287
2-amino-N-(2-chloro-4-methylphenyl)-3-phenylpropanamide
CID 43122671
N-(2-bromo-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107019806
3-phenyl-2-sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 107020178
N-(2,3-dichlorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021867
N-(4-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107021334
N-(2-chloro-5-fluorophenyl)-3-phenyl-2-sulfanylpropanamide
CID 107531677
(2R)-2-amino-N-(2-chloro-4-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904678
(2S)-2-chloro-N-(2-chloro-4-methylphenyl)propanamide
CID 28881797
N-(5-cyano-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107027948
N-(4-bromo-5-fluoro-2-methylphenyl)-3-phenyl-2-sulfanylpropanamide
CID 107036110
3-amino-N-(2-chloro-4-methylphenyl)-2-methylpropanamide
CID 62670664

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The IUPAC name of N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide (CID 107022021) is N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide.
What is the SMILES notation for N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The canonical SMILES for N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide is Cc1ccc(NC(=O)C(S)Cc2ccccc2)c(Cl)c1.
What is the InChIKey of N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
The InChIKey is MZKSAFNKVTYTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNOS/c1-11-7-8-14(13(17)9-11)18-16(19)15(20)10-12-5-3-2-4-6-12/h2-9,15,20H,10H2,1H3,(H,18,19).
What are the key properties of N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide?
N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide has a molecular weight of 305.83 g/mol, XLogP of 4.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-methylphenyl)-3-phenyl-2-sulfanylpropanamide is sourced from PubChem (CID 107022021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).