N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide

C20H17BrN2O4S — CID 46022689

IUPACN-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1ccccc1CN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17BrN2O4S/c1-15-5-2-3-6-16(15)14-22(19-8-4-7-17(21)13-19)28(26,27)20-11-9-18(10-12-20)23(24)25/h2-13H,14H2,1H3
InChIKeyOHJBTIRCYOHBNF-UHFFFAOYSA-N
MW461.34 g/mol
LogP5.06
Rot. Bonds6

About N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide

N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide (PubChem CID 46022689) has the molecular formula C20H17BrN2O4S and a molecular weight of 461.34 g/mol. Its IUPAC name is N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
PubChem CID46022689
Molecular FormulaC20H17BrN2O4S
Molecular Weight461.34 g/mol
Exact Mass460.01
IUPAC NameN-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
SMILESCc1ccccc1CN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H17BrN2O4S/c1-15-5-2-3-6-16(15)14-22(19-8-4-7-17(21)13-19)28(26,27)20-11-9-18(10-12-20)23(24)25/h2-13H,14H2,1H3
InChIKeyOHJBTIRCYOHBNF-UHFFFAOYSA-N
XLogP5.06
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.34
LogP ≤ 55.06
H-Bond Donors ≤ 50
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'}

Analyze N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-methoxyphenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022402
N-(3-bromophenyl)-2-fluoro-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 46022691
N-(3-methylphenyl)-N-[(3-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022749
N-(2,6-dimethylphenyl)-N-ethyl-4-nitrobenzenesulfonamide
CID 100525104
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132695297
N-ethyl-4-nitro-N-phenylbenzenesulfonamide
CID 779735
2-[N-(benzenesulfonyl)-3-bromoanilino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 124542642
N-benzyl-N-(3-bromophenyl)-4-chlorobenzenesulfonamide
CID 46021781
N-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022288
2-[N-(benzenesulfonyl)-3-bromoanilino]acetate
CID 7308169
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125101406
2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695306

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The IUPAC name of N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide (CID 46022689) is N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide is Cc1ccccc1CN(c1cccc(Br)c1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
The InChIKey is OHJBTIRCYOHBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O4S/c1-15-5-2-3-6-16(15)14-22(19-8-4-7-17(21)13-19)28(26,27)20-11-9-18(10-12-20)23(24)25/h2-13H,14H2,1H3.
What are the key properties of N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide?
N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide has a molecular weight of 461.34 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-N-[(2-methylphenyl)methyl]-4-nitrobenzenesulfonamide is sourced from PubChem (CID 46022689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).