2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide

C17H17BrClNOS — CID 47011599

IUPAC2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)SCc1cccc(Br)c1
InChIInChI=1S/C17H17BrClNOS/c1-11-6-7-15(19)9-16(11)20-17(21)12(2)22-10-13-4-3-5-14(18)8-13/h3-9,12H,10H2,1-2H3,(H,20,21)
InChIKeyZJRLHGOTYWSSFW-UHFFFAOYSA-N
MW398.75 g/mol
LogP5.67
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide

2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide (PubChem CID 47011599) has the molecular formula C17H17BrClNOS and a molecular weight of 398.75 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
PubChem CID47011599
Molecular FormulaC17H17BrClNOS
Molecular Weight398.75 g/mol
Exact Mass396.99
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)SCc1cccc(Br)c1
InChIInChI=1S/C17H17BrClNOS/c1-11-6-7-15(19)9-16(11)20-17(21)12(2)22-10-13-4-3-5-14(18)8-13/h3-9,12H,10H2,1-2H3,(H,20,21)
InChIKeyZJRLHGOTYWSSFW-UHFFFAOYSA-N
XLogP5.67
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.75
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
CID 47011598
3-(3-bromophenyl)-N-(5-chloro-2-methylphenyl)propanamide
CID 2620987
(2R)-N-(5-chloro-2-methylphenyl)-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]propanamide
CID 34508270
N-(5-amino-2-methylphenyl)-2-benzylsulfanylpropanamide
CID 43187440
(2S)-2-benzylsulfanyl-N-(3-bromophenyl)propanamide
CID 1095209
(2R)-2-[(3-chlorophenyl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 94038324
2-[(3-bromophenyl)methylsulfanyl]propanamide
CID 47095045
2-[(4-chlorophenyl)methylsulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 18269483
(2S)-2-bromo-N-(5-chloro-2-methylphenyl)propanamide
CID 94063637
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396
methyl 3-[[(2R)-2-benzylsulfanylpropanoyl]amino]-4-methylbenzoate
CID 1121995
(2S)-2-benzylsulfanyl-N-(3-chlorophenyl)propanamide
CID 846629

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide (CID 47011599) is 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
The InChIKey is ZJRLHGOTYWSSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNOS/c1-11-6-7-15(19)9-16(11)20-17(21)12(2)22-10-13-4-3-5-14(18)8-13/h3-9,12H,10H2,1-2H3,(H,20,21).
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide?
2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide has a molecular weight of 398.75 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-N-(5-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 47011599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).