N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide

C21H16ClN3O4 — CID 23737728

IUPACN-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C21H16ClN3O4/c1-13-11-15(7-10-19(13)24-20(26)14-5-3-2-4-6-14)23-21(27)17-9-8-16(25(28)29)12-18(17)22/h2-12H,1H3,(H,23,27)(H,24,26)
InChIKeyXMOPIYUVQVIDTM-UHFFFAOYSA-N
MW409.83 g/mol
LogP5.06
Rot. Bonds5

About N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide

N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide (PubChem CID 23737728) has the molecular formula C21H16ClN3O4 and a molecular weight of 409.83 g/mol. Its IUPAC name is N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide
PubChem CID23737728
Molecular FormulaC21H16ClN3O4
Molecular Weight409.83 g/mol
Exact Mass409.08
IUPAC NameN-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1ccccc1
InChIInChI=1S/C21H16ClN3O4/c1-13-11-15(7-10-19(13)24-20(26)14-5-3-2-4-6-14)23-21(27)17-9-8-16(25(28)29)12-18(17)22/h2-12H,1H3,(H,23,27)(H,24,26)
InChIKeyXMOPIYUVQVIDTM-UHFFFAOYSA-N
XLogP5.06
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.83
LogP ≤ 55.06
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

N-(4-benzamido-3-methylphenyl)-3-nitrobenzamide
CID 3697987
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
2-chloro-N-[4-[(4-chlorobenzoyl)amino]-2-methylphenyl]benzamide
CID 3135769
N-(4-benzamido-3-methylphenyl)-4-chlorobenzamide
CID 1365594
N-(4-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 773732
N-(4-benzamido-3-methylphenyl)-2,4-dimethylbenzamide
CID 1288920
N-(2-acetyl-5-nitrophenyl)benzamide
CID 154214171
3-benzamido-N-(2-methyl-5-nitrophenyl)benzamide
CID 1309584
2-chloro-4-nitro-N-(4-phenoxyphenyl)benzamide
CID 1291023
N-(3-benzamido-4-chlorophenyl)-3-nitrobenzamide
CID 4620848
2,4-dichloro-N-[4-[2-(2-methyl-4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170406
2-[(2-chlorobenzoyl)amino]-5-nitrobenzoic acid
CID 16776660

Frequently Asked Questions

What is the IUPAC name of N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide?
The IUPAC name of N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide (CID 23737728) is N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)ccc1NC(=O)c1ccccc1.
What is the InChIKey of N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide?
The InChIKey is XMOPIYUVQVIDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O4/c1-13-11-15(7-10-19(13)24-20(26)14-5-3-2-4-6-14)23-21(27)17-9-8-16(25(28)29)12-18(17)22/h2-12H,1H3,(H,23,27)(H,24,26).
What are the key properties of N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide?
N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide has a molecular weight of 409.83 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzamido-3-methylphenyl)-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 23737728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).