(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide

C17H17ClN2O3S — CID 9171124

IUPAC(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C17H17ClN2O3S/c1-10-4-7-16(11(2)8-10)24-12(3)17(21)19-15-6-5-13(20(22)23)9-14(15)18/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyUZVLICQXTBJJSZ-LBPRGKRZSA-N
MW364.85 g/mol
LogP4.98
Rot. Bonds5

About (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide

(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide (PubChem CID 9171124) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
PubChem CID9171124
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
SMILESCc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1
InChIInChI=1S/C17H17ClN2O3S/c1-10-4-7-16(11(2)8-10)24-12(3)17(21)19-15-6-5-13(20(22)23)9-14(15)18/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1
InChIKeyUZVLICQXTBJJSZ-LBPRGKRZSA-N
XLogP4.98
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloro-4-nitrophenyl)-2-methylpropanamide
CID 3512908
2-amino-N-(2-chloro-4-nitrophenyl)propanamide
CID 43218156
(2S)-N-(2,5-dimethylphenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 8734713
N-(2-chloro-4-nitrophenyl)-2-(methylamino)propanamide
CID 60638642
(2R)-N-(2-chloro-4-nitrophenyl)-2-(1-propan-2-ylimidazol-2-yl)sulfanylpropanamide
CID 40795462
2-(4-chlorophenyl)sulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 2957470
(2R)-N-(2-chloro-4-methylphenyl)-2-(4-nitrophenyl)sulfonylpropanamide
CID 8571974
N-(2-chloro-4-nitrophenyl)-2,2-difluoroacetamide
CID 103514907
(2R)-N-(2-chloro-4-nitrophenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 7715762
(2S)-N-(2-chloro-4-nitrophenyl)-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 9117422
methyl N-(2-chloro-4-nitrophenyl)carbamate
CID 5055099
N-[(2-chloro-4-nitrophenyl)carbamothioyl]-2,4-dimethylbenzamide
CID 5197622

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
The IUPAC name of (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide (CID 9171124) is (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide is Cc1ccc(S[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2Cl)c(C)c1.
What is the InChIKey of (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
The InChIKey is UZVLICQXTBJJSZ-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-10-4-7-16(11(2)8-10)24-12(3)17(21)19-15-6-5-13(20(22)23)9-14(15)18/h4-9,12H,1-3H3,(H,19,21)/t12-/m0/s1.
What are the key properties of (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide?
(2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide has a molecular weight of 364.85 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-chloro-4-nitrophenyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide is sourced from PubChem (CID 9171124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).