4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide

C21H15ClN4O5 — CID 126001785

IUPAC4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
SMILESO=C(NNC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClN4O5/c22-15-9-5-13(6-10-15)19(27)23-18-4-2-1-3-17(18)21(29)25-24-20(28)14-7-11-16(12-8-14)26(30)31/h1-12H,(H,23,27)(H,24,28)(H,25,29)
InChIKeyAGWXYHMKQWELEK-UHFFFAOYSA-N
MW438.83 g/mol
LogP3.58
Rot. Bonds5

About 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide

4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide (PubChem CID 126001785) has the molecular formula C21H15ClN4O5 and a molecular weight of 438.83 g/mol. Its IUPAC name is 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
PubChem CID126001785
Molecular FormulaC21H15ClN4O5
Molecular Weight438.83 g/mol
Exact Mass438.07
IUPAC Name4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide
SMILESO=C(NNC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H15ClN4O5/c22-15-9-5-13(6-10-15)19(27)23-18-4-2-1-3-17(18)21(29)25-24-20(28)14-7-11-16(12-8-14)26(30)31/h1-12H,(H,23,27)(H,24,28)(H,25,29)
InChIKeyAGWXYHMKQWELEK-UHFFFAOYSA-N
XLogP3.58
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.83
LogP ≤ 53.58
H-Bond Donors ≤ 53
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-[2-[[(4-methoxybenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126001886
4-nitro-N-[2-[[[(E)-3-phenylprop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 126006391
N-[3-[[(4-chlorobenzoyl)amino]carbamoyl]phenyl]-4-nitrobenzamide
CID 126229161
1-(2-chlorophenyl)-3-[(4-nitrobenzoyl)amino]urea
CID 4850582
4-nitro-N-[2-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 4932409
2,4-dichloro-N'-(4-nitrobenzoyl)benzohydrazide
CID 3591876
2-methyl-N'-(4-nitrobenzoyl)benzohydrazide
CID 3762572
N-(2-acetamidophenyl)-4-nitrobenzamide
CID 3737317
2-[(4-chlorobenzoyl)amino]-N-[(Z)-1-(3-nitrophenyl)ethylideneamino]benzamide
CID 6088615
4-chloro-N-(2-chloro-5-nitrophenyl)benzamide
CID 720125
N-(2-methoxyethyl)-2-[(4-nitrobenzoyl)amino]benzamide
CID 2208926
(2R)-4-methyl-2-[[2-[(4-nitrobenzoyl)amino]benzoyl]amino]pentanoate
CID 7220956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide (CID 126001785) is 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide is O=C(NNC(=O)c1ccccc1NC(=O)c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide?
The InChIKey is AGWXYHMKQWELEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O5/c22-15-9-5-13(6-10-15)19(27)23-18-4-2-1-3-17(18)21(29)25-24-20(28)14-7-11-16(12-8-14)26(30)31/h1-12H,(H,23,27)(H,24,28)(H,25,29).
What are the key properties of 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide?
4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide has a molecular weight of 438.83 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[(4-nitrobenzoyl)amino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 126001785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).