2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide

C13H11BrN2O4S — CID 175587812

IUPAC2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccccc1Br
InChIInChI=1S/C13H11BrN2O4S/c14-12-4-2-1-3-9(12)7-10-8-11(16(17)18)5-6-13(10)21(15,19)20/h1-6,8H,7H2,(H2,15,19,20)
InChIKeyULRRVFGHMGQHJQ-UHFFFAOYSA-N
MW371.21 g/mol
LogP2.60
Rot. Bonds4

About 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide

2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 175587812) has the molecular formula C13H11BrN2O4S and a molecular weight of 371.21 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID175587812
Molecular FormulaC13H11BrN2O4S
Molecular Weight371.21 g/mol
Exact Mass369.96
IUPAC Name2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide
SMILESNS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccccc1Br
InChIInChI=1S/C13H11BrN2O4S/c14-12-4-2-1-3-9(12)7-10-8-11(16(17)18)5-6-13(10)21(15,19)20/h1-6,8H,7H2,(H2,15,19,20)
InChIKeyULRRVFGHMGQHJQ-UHFFFAOYSA-N
XLogP2.60
TPSA103.30 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 ≤ 52.60
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

2-(2-bromoethyl)-4-nitrobenzenesulfonamide
CID 150508996
2-(2-bromophenoxy)-5-nitrobenzenesulfonamide
CID 16757272
(2-bromo-5-nitrophenyl)methanamine
CID 59511923
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
2-[(3,4-dimethoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 175211045
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
1-(2-bromo-5-nitrophenyl)-N-methylmethanamine
CID 59315032
N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43425349
(2-bromophenyl)methyl 2-bromo-5-nitrobenzoate
CID 78917092
4-nitro-2-[(2-piperidin-1-ylphenyl)methylamino]benzenesulfonamide
CID 133463578
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
2-[(2-bromophenyl)methoxy]-1-chloro-4-nitrobenzene
CID 63990985

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide (CID 175587812) is 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide is NS(=O)(=O)c1ccc([N+](=O)[O-])cc1Cc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is ULRRVFGHMGQHJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2O4S/c14-12-4-2-1-3-9(12)7-10-8-11(16(17)18)5-6-13(10)21(15,19)20/h1-6,8H,7H2,(H2,15,19,20).
What are the key properties of 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide?
2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 371.21 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 175587812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).