N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

C17H16ClN3O5 — CID 9138806

IUPACN-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O5/c1-10(16(22)20-14-9-12(18)6-7-15(14)26-2)19-17(23)11-4-3-5-13(8-11)21(24)25/h3-10H,1-2H3,(H,19,23)(H,20,22)/t10-/m0/s1
InChIKeyUOLSLVIZZNODQP-JTQLQIEISA-N
MW377.78 g/mol
LogP3.01
Rot. Bonds6

About N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide

N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (PubChem CID 9138806) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
PubChem CID9138806
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC NameN-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H16ClN3O5/c1-10(16(22)20-14-9-12(18)6-7-15(14)26-2)19-17(23)11-4-3-5-13(8-11)21(24)25/h3-10H,1-2H3,(H,19,23)(H,20,22)/t10-/m0/s1
InChIKeyUOLSLVIZZNODQP-JTQLQIEISA-N
XLogP3.01
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 53.01
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

N-[1-(2-fluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51149919
N-[(2S)-1-(2-ethoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 8926951
[2-(2,5-dichloroanilino)-2-oxoethyl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 55927106
N-[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9269013
methyl 4-[[(2S)-2-[(3-nitrobenzoyl)amino]propanoyl]amino]benzoate
CID 9138833
N-[(2S)-1-(3,4-difluoroanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 9210255
N-[4-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-nitrobenzamide
CID 23096856
N-[1-[2-(4-methylphenoxy)anilino]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 55342944
N-[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34830425
N-[1-(2,4-dichlorophenyl)ethyl]-3-nitrobenzamide
CID 4793684
N-[1-(3,5-dimethylanilino)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51159201
1-(5-chloro-2-methoxyphenyl)-3-(2-methoxy-4-nitrophenyl)urea
CID 108875488

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The IUPAC name of N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide (CID 9138806) is N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide.
What is the SMILES notation for N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The canonical SMILES for N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)NC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
The InChIKey is UOLSLVIZZNODQP-JTQLQIEISA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-10(16(22)20-14-9-12(18)6-7-15(14)26-2)19-17(23)11-4-3-5-13(8-11)21(24)25/h3-10H,1-2H3,(H,19,23)(H,20,22)/t10-/m0/s1.
What are the key properties of N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide?
N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide has a molecular weight of 377.78 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]-3-nitrobenzamide is sourced from PubChem (CID 9138806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).