4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide

C21H17BrN2O4S — CID 57317936

IUPAC4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
SMILESCc1ccccc1NC(=O)c1ccc(CS(=O)c2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17BrN2O4S/c1-14-6-2-4-8-18(14)23-21(25)15-10-11-16(19(12-15)24(26)27)13-29(28)20-9-5-3-7-17(20)22/h2-12H,13H2,1H3,(H,23,25)
InChIKeyMRDNAXNOUHVUPR-UHFFFAOYSA-N
MW473.35 g/mol
LogP5.23
Rot. Bonds6

About 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide

4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide (PubChem CID 57317936) has the molecular formula C21H17BrN2O4S and a molecular weight of 473.35 g/mol. Its IUPAC name is 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
PubChem CID57317936
Molecular FormulaC21H17BrN2O4S
Molecular Weight473.35 g/mol
Exact Mass472.01
IUPAC Name4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
SMILESCc1ccccc1NC(=O)c1ccc(CS(=O)c2ccccc2Br)c([N+](=O)[O-])c1
InChIInChI=1S/C21H17BrN2O4S/c1-14-6-2-4-8-18(14)23-21(25)15-10-11-16(19(12-15)24(26)27)13-29(28)20-9-5-3-7-17(20)22/h2-12H,13H2,1H3,(H,23,25)
InChIKeyMRDNAXNOUHVUPR-UHFFFAOYSA-N
XLogP5.23
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.35
LogP ≤ 55.23
H-Bond Donors ≤ 51
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

4-[(4-chlorophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide
CID 57237760
3-amino-N-(2-methylphenyl)-4-nitrobenzamide
CID 62682473
4-bromo-N-(4-fluoro-2-methylphenyl)-3-nitrobenzamide
CID 8865660
4-ethyl-N-[2-(ethylaminomethyl)phenyl]-3-nitrobenzamide
CID 119440638
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
N-(2-bromo-3-pyridinyl)-4-methyl-3-nitrobenzamide
CID 103819140
4-methyl-3-nitro-N-(2-phenoxyphenyl)benzamide
CID 3405198
N-(2,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 711333
N-(2-benzoylphenyl)-4-methyl-3-nitrobenzamide
CID 99997717
4-methyl-3-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 17396372
3-bromo-4-methoxy-N-(2-methylphenyl)benzamide
CID 798203
N-(2-bromophenyl)-3,4-dichloro-5-nitrobenzamide
CID 43215256

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
The IUPAC name of 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide (CID 57317936) is 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
The canonical SMILES for 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide is Cc1ccccc1NC(=O)c1ccc(CS(=O)c2ccccc2Br)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
The InChIKey is MRDNAXNOUHVUPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN2O4S/c1-14-6-2-4-8-18(14)23-21(25)15-10-11-16(19(12-15)24(26)27)13-29(28)20-9-5-3-7-17(20)22/h2-12H,13H2,1H3,(H,23,25).
What are the key properties of 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide?
4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide has a molecular weight of 473.35 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromophenyl)sulfinylmethyl]-N-(2-methylphenyl)-3-nitrobenzamide is sourced from PubChem (CID 57317936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).