(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide

C17H16ClN3O4 — CID 25340293

IUPAC(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(=O)c1cccc(N[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-10(19-13-5-3-4-12(8-13)11(2)22)17(23)20-16-9-14(21(24)25)6-7-15(16)18/h3-10,19H,1-2H3,(H,20,23)/t10-/m0/s1
InChIKeyXIDASAGRGGMBOH-JTQLQIEISA-N
MW361.79 g/mol
LogP3.89
Rot. Bonds6

About (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide

(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide (PubChem CID 25340293) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide
PubChem CID25340293
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide
SMILESCC(=O)c1cccc(N[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1
InChIInChI=1S/C17H16ClN3O4/c1-10(19-13-5-3-4-12(8-13)11(2)22)17(23)20-16-9-14(21(24)25)6-7-15(16)18/h3-10,19H,1-2H3,(H,20,23)/t10-/m0/s1
InChIKeyXIDASAGRGGMBOH-JTQLQIEISA-N
XLogP3.89
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

(2R)-N-(2-chloro-5-nitrophenyl)-2-(3-methoxyanilino)propanamide
CID 7830357
2-(3-chloro-4-methylanilino)-N-(3-nitrophenyl)propanamide
CID 46799452
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
(2R)-2-amino-N-(2-chloro-5-nitrophenyl)propanamide
CID 78972381
(2R)-2-(3-nitroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 9274223
3-[[(2S)-1-(2-methoxy-5-nitroanilino)-1-oxopropan-2-yl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2437201
(2S)-N-(2-chloro-5-nitrophenyl)-2-(2-methoxy-5-methylanilino)propanamide
CID 7986614
[1-(2-chloro-5-nitroanilino)-1-oxopropan-2-yl] 3-hydroxybenzoate
CID 18075891
(2R)-N-(2-chloro-5-nitrophenyl)-2-[[(1R)-1-(3,4-dichlorophenyl)ethyl]amino]propanamide
CID 30804766
(2R)-N-(2,5-dimethylphenyl)-2-(3-nitroanilino)propanamide
CID 9274186
1-(4-acetylphenyl)-3-(2-chloro-5-nitrophenyl)thiourea
CID 2621126
(2R)-2-(4-tert-butylanilino)-N-(2-chloro-4-nitrophenyl)propanamide
CID 41040883

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide?
The IUPAC name of (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide (CID 25340293) is (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide.
What is the SMILES notation for (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide?
The canonical SMILES for (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide is CC(=O)c1cccc(N[C@@H](C)C(=O)Nc2cc([N+](=O)[O-])ccc2Cl)c1.
What is the InChIKey of (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide?
The InChIKey is XIDASAGRGGMBOH-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-10(19-13-5-3-4-12(8-13)11(2)22)17(23)20-16-9-14(21(24)25)6-7-15(16)18/h3-10,19H,1-2H3,(H,20,23)/t10-/m0/s1.
What are the key properties of (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide?
(2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide has a molecular weight of 361.79 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-acetylanilino)-N-(2-chloro-5-nitrophenyl)propanamide is sourced from PubChem (CID 25340293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).