N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide

C16H14ClN3O4 — CID 9138292

IUPACN-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14ClN3O4/c1-10(15(21)19-12-5-3-2-4-6-12)18-16(22)11-7-8-13(17)14(9-11)20(23)24/h2-10H,1H3,(H,18,22)(H,19,21)/t10-/m0/s1
InChIKeyLQIIWBKGLYDBNI-JTQLQIEISA-N
MW347.76 g/mol
LogP3.01
Rot. Bonds5

About N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide

N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide (PubChem CID 9138292) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
PubChem CID9138292
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC NameN-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide
SMILESC[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1
InChIInChI=1S/C16H14ClN3O4/c1-10(15(21)19-12-5-3-2-4-6-12)18-16(22)11-7-8-13(17)14(9-11)20(23)24/h2-10H,1H3,(H,18,22)(H,19,21)/t10-/m0/s1
InChIKeyLQIIWBKGLYDBNI-JTQLQIEISA-N
XLogP3.01
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.01
H-Bond Donors ≤ 52
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

4-chloro-N-[1-(ethylamino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 60630645
4-chloro-3-nitro-N-[(1R)-1-phenylethyl]benzamide
CID 721213
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-chloro-N-[3-methyl-1-(naphthalen-2-ylamino)-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18286754
N-[(2S)-1-(4-chloro-3-nitroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 55944695
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
3-chloro-N-[1-(methylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 82780779
4-chloro-N-[(2S)-1-[[2-(ethylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9224659
4-chloro-N-[1-(4-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-3-nitrobenzamide
CID 18160175
4-chloro-N-[3-[(1R)-1-hydroxyethyl]phenyl]-3-nitrobenzamide
CID 100803593
4-chloro-N-(1-methylsulfanylpropan-2-yl)-3-nitrobenzamide
CID 115636083
4-chloro-3-nitro-N-[(2S)-1-oxo-1-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]propan-2-yl]benzamide
CID 8927013

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide (CID 9138292) is N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide is C[C@H](NC(=O)c1ccc(Cl)c([N+](=O)[O-])c1)C(=O)Nc1ccccc1.
What is the InChIKey of N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide?
The InChIKey is LQIIWBKGLYDBNI-JTQLQIEISA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-10(15(21)19-12-5-3-2-4-6-12)18-16(22)11-7-8-13(17)14(9-11)20(23)24/h2-10H,1H3,(H,18,22)(H,19,21)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide?
N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide has a molecular weight of 347.76 g/mol, XLogP of 3.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-anilino-1-oxopropan-2-yl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 9138292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).