(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

C17H16Cl3NOS — CID 2113740

IUPAC(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C
InChIInChI=1S/C17H16Cl3NOS/c1-9-4-5-12(6-10(9)2)23-11(3)17(22)21-16-8-14(19)13(18)7-15(16)20/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyDZPKGLZQZNCZMY-NSHDSACASA-N
MW388.75 g/mol
LogP6.38
Rot. Bonds4

About (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide

(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (PubChem CID 2113740) has the molecular formula C17H16Cl3NOS and a molecular weight of 388.75 g/mol. Its IUPAC name is (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
PubChem CID2113740
Molecular FormulaC17H16Cl3NOS
Molecular Weight388.75 g/mol
Exact Mass387.00
IUPAC Name(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C
InChIInChI=1S/C17H16Cl3NOS/c1-9-4-5-12(6-10(9)2)23-11(3)17(22)21-16-8-14(19)13(18)7-15(16)20/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1
InChIKeyDZPKGLZQZNCZMY-NSHDSACASA-N
XLogP6.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.75
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396
2-(4-chlorophenyl)sulfanyl-N-(2,4-dichlorophenyl)propanamide
CID 2865382
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118
(2S)-N-[2-(difluoromethoxy)phenyl]-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 8736878
4-[[(2S)-2-(3,4-dimethylphenyl)sulfanylpropanoyl]amino]benzamide
CID 8633884
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(3-fluorophenyl)propanamide
CID 8736843
(2R)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-propan-2-ylpyrazol-3-yl)propanamide
CID 8633747
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 8633890
(2S)-2-(4-acetamidophenyl)sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 8948763
(2S)-2-(4-methylquinolin-2-yl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide
CID 2420043
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 24500487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The IUPAC name of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide (CID 2113740) is (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The canonical SMILES for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2cc(Cl)c(Cl)cc2Cl)cc1C.
What is the InChIKey of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
The InChIKey is DZPKGLZQZNCZMY-NSHDSACASA-N. The full InChI is InChI=1S/C17H16Cl3NOS/c1-9-4-5-12(6-10(9)2)23-11(3)17(22)21-16-8-14(19)13(18)7-15(16)20/h4-8,11H,1-3H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide?
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide has a molecular weight of 388.75 g/mol, XLogP of 6.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2,4,5-trichlorophenyl)propanamide is sourced from PubChem (CID 2113740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).