2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide

C16H15ClN2O3 — CID 95943564

IUPAC2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-12(6-4-10)11(2)18-16(20)14-8-7-13(19(21)22)9-15(14)17/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyWLKJEHNDVOWVAR-NSHDSACASA-N
MW318.76 g/mol
LogP4.05
Rot. Bonds4

About 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide

2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide (PubChem CID 95943564) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
PubChem CID95943564
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
SMILESCc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-5-12(6-4-10)11(2)18-16(20)14-8-7-13(19(21)22)9-15(14)17/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1
InChIKeyWLKJEHNDVOWVAR-NSHDSACASA-N
XLogP4.05
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.05
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'}

Analyze 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-bromophenyl)ethyl]-2-chloro-4-nitrobenzamide
CID 8752391
2-chloro-4-nitro-N-[(1R)-1-pyridin-4-ylethyl]benzamide
CID 40585316
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304
2-chloro-N-[1-[4-(difluoromethoxy)phenyl]ethyl]-4-nitrobenzamide
CID 42948348
2-chloro-4-nitro-N-[(1S)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]benzamide
CID 8820241
2,4-dichloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43915384
2-chloro-N-(1,1-diphenylpropan-2-yl)-4-nitrobenzamide
CID 55588452
N-[(1S)-1-(4-methylphenyl)ethyl]-3-nitrobenzamide
CID 30397617
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-chloro-4-nitrobenzamide
CID 9194067
2-chloro-N-[1-(dimethylamino)-1-oxopropan-2-yl]-4-nitrobenzamide
CID 47148658
2-[(2-chloro-4-nitrobenzoyl)amino]-3-hydroxybutanoic acid
CID 43238714
2-chloro-N-[1-(4-ethoxyphenyl)ethyl]-5-nitrobenzamide
CID 46763777

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide (CID 95943564) is 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide is Cc1ccc([C@H](C)NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
The InChIKey is WLKJEHNDVOWVAR-NSHDSACASA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-3-5-12(6-4-10)11(2)18-16(20)14-8-7-13(19(21)22)9-15(14)17/h3-9,11H,1-2H3,(H,18,20)/t11-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide?
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide has a molecular weight of 318.76 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide is sourced from PubChem (CID 95943564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).