N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide

C27H20BrN3O6S — CID 10232263

IUPACN-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H20BrN3O6S/c1-38(36,37)25-9-5-3-6-20(25)17-10-12-18(13-11-17)26(32)29-22-8-4-2-7-21(22)27(33)30-23-15-14-19(28)16-24(23)31(34)35/h2-16H,1H3,(H,29,32)(H,30,33)
InChIKeyIRBRYLCPRDDYMP-UHFFFAOYSA-N
MW594.44 g/mol
LogP5.93
Rot. Bonds7

About N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide

N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide (PubChem CID 10232263) has the molecular formula C27H20BrN3O6S and a molecular weight of 594.44 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide
PubChem CID10232263
Molecular FormulaC27H20BrN3O6S
Molecular Weight594.44 g/mol
Exact Mass593.03
IUPAC NameN-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide
SMILESCS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C27H20BrN3O6S/c1-38(36,37)25-9-5-3-6-20(25)17-10-12-18(13-11-17)26(32)29-22-8-4-2-7-21(22)27(33)30-23-15-14-19(28)16-24(23)31(34)35/h2-16H,1H3,(H,29,32)(H,30,33)
InChIKeyIRBRYLCPRDDYMP-UHFFFAOYSA-N
XLogP5.93
TPSA135.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.44
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

4-[2-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-N-[3-(4-bromo-2-nitroanilino)-3-oxopropyl]benzamide
CID 142065418
N-(2-methylsulfonylphenyl)-2-nitrobenzamide
CID 22245129
4-bromo-N-(2-nitrophenyl)benzamide
CID 139086571
N-(4-methoxy-2-nitrophenyl)-2-methylsulfonylbenzamide
CID 7267049
4-bromo-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 60954513
3-bromo-N-(4-bromo-2-nitrophenyl)-2-fluorobenzamide
CID 107952009
2,4-dibromo-N-(2-nitrophenyl)benzamide
CID 107951959
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
N-(2-fluorophenyl)-4-methylsulfonyl-3-nitrobenzamide
CID 26114846
(4-bromo-2-nitrophenyl)urea
CID 54074030
2-amino-4-bromo-N-(2-nitrophenyl)benzamide
CID 79714381
4-methyl-N-(2-methylsulfonylphenyl)benzamide
CID 40805420

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide (CID 10232263) is N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide is CS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cc2[N+](=O)[O-])cc1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide?
The InChIKey is IRBRYLCPRDDYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrN3O6S/c1-38(36,37)25-9-5-3-6-20(25)17-10-12-18(13-11-17)26(32)29-22-8-4-2-7-21(22)27(33)30-23-15-14-19(28)16-24(23)31(34)35/h2-16H,1H3,(H,29,32)(H,30,33).
What are the key properties of N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide?
N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide has a molecular weight of 594.44 g/mol, XLogP of 5.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-2-[[4-(2-methylsulfonylphenyl)benzoyl]amino]benzamide is sourced from PubChem (CID 10232263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).