5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

C13H11BrN2O4S — CID 61016849

IUPAC5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11BrN2O4S/c1-9-2-5-11(6-3-9)15-21(19,20)13-8-10(14)4-7-12(13)16(17)18/h2-8,15H,1H3
InChIKeyBKCNYOAPZWZBJH-UHFFFAOYSA-N
MW371.21 g/mol
LogP3.47
Rot. Bonds4

About 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide

5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (PubChem CID 61016849) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
PubChem CID61016849
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
SMILESCc1ccc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])cc1
InChIInChI=1S/C13H11BrN2O4S/c1-9-2-5-11(6-3-9)15-21(19,20)13-8-10(14)4-7-12(13)16(17)18/h2-8,15H,1H3
InChIKeyBKCNYOAPZWZBJH-UHFFFAOYSA-N
XLogP3.47
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.21
LogP ≤ 53.47
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-chloro-N-(4-methylphenyl)-2-nitrobenzenesulfonamide
CID 39992748
5-bromo-N-(3-chlorophenyl)-2-nitrobenzenesulfonamide
CID 61016331
2-methyl-N-(4-methylphenyl)-3-nitrobenzenesulfonamide
CID 38771912
5-bromo-N-(2,5-dimethylpyrazol-3-yl)-2-nitrobenzenesulfonamide
CID 61016944
N-(3,5-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 779865
4-bromo-N-(5-methyl-2-nitrophenyl)benzenesulfonamide
CID 115912716
N-(2,4-dimethylphenyl)-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 4104774
4-bromo-N-(4-methylphenyl)-2-nitroaniline
CID 63463973
5-chloro-N-(3,4-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 7574218
5-bromo-N-[2-(methanesulfonamido)ethyl]-2-nitrobenzenesulfonamide
CID 61016762
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
4-bromo-N-[3-[(4-bromophenyl)sulfamoyl]phenyl]-2-methyl-5-nitrobenzenesulfonamide
CID 166354068

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide (CID 61016849) is 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is Cc1ccc(NS(=O)(=O)c2cc(Br)ccc2[N+](=O)[O-])cc1.
What is the InChIKey of 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
The InChIKey is BKCNYOAPZWZBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c1-9-2-5-11(6-3-9)15-21(19,20)13-8-10(14)4-7-12(13)16(17)18/h2-8,15H,1H3.
What are the key properties of 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide?
5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide has a molecular weight of 371.21 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(4-methylphenyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61016849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).