4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide

C17H17ClN2O3 — CID 1122066

IUPAC4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3/c1-12(7-8-13-5-3-2-4-6-13)19-17(21)15-10-9-14(18)11-16(15)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyJKBGFWFBKOPMHM-LBPRGKRZSA-N
MW332.79 g/mol
LogP4.00
Rot. Bonds6

About 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide

4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide (PubChem CID 1122066) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
PubChem CID1122066
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C17H17ClN2O3/c1-12(7-8-13-5-3-2-4-6-13)19-17(21)15-10-9-14(18)11-16(15)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m0/s1
InChIKeyJKBGFWFBKOPMHM-LBPRGKRZSA-N
XLogP4.00
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-chloro-2-nitro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 844836
[1-oxo-1-(4-phenylbutan-2-ylamino)propan-2-yl] 4-chloro-2-nitrobenzoate
CID 16958940
N-butan-2-yl-4-chloro-2-nitrobenzamide
CID 4080070
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
4-chloro-3-nitro-N-(4-phenylbutan-2-yl)benzamide
CID 3377571
4-chloro-N-(2-hydroxy-1-phenylethyl)-2-nitrobenzamide
CID 110931048
N-[(1R)-1-(2-bromophenyl)ethyl]-4-chloro-2-nitrobenzamide
CID 9220064
2-chloro-4,5-difluoro-N-(4-phenylbutan-2-yl)benzamide
CID 3527786
2-[(4-chloro-2-nitrobenzoyl)amino]butanedioic acid
CID 78910208
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
4-chloro-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-2-nitrobenzamide
CID 9441513
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
The IUPAC name of 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide (CID 1122066) is 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide is C[C@@H](CCc1ccccc1)NC(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
The InChIKey is JKBGFWFBKOPMHM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-12(7-8-13-5-3-2-4-6-13)19-17(21)15-10-9-14(18)11-16(15)20(22)23/h2-6,9-12H,7-8H2,1H3,(H,19,21)/t12-/m0/s1.
What are the key properties of 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide?
4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide has a molecular weight of 332.79 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[(2S)-4-phenylbutan-2-yl]benzamide is sourced from PubChem (CID 1122066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).