2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide

C15H16BrN3O4S — CID 55500948

IUPAC2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16BrN3O4S/c1-18(2)24(22,23)15-6-4-3-5-11(15)10-17-13-8-7-12(16)9-14(13)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyLTEFPAJPLCDZRU-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.22
Rot. Bonds6

About 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide

2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide (PubChem CID 55500948) has the molecular formula C15H16BrN3O4S and a molecular weight of 414.28 g/mol. Its IUPAC name is 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
PubChem CID55500948
Molecular FormulaC15H16BrN3O4S
Molecular Weight414.28 g/mol
Exact Mass413.00
IUPAC Name2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccccc1CNc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C15H16BrN3O4S/c1-18(2)24(22,23)15-6-4-3-5-11(15)10-17-13-8-7-12(16)9-14(13)19(20)21/h3-9,17H,10H2,1-2H3
InChIKeyLTEFPAJPLCDZRU-UHFFFAOYSA-N
XLogP3.22
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-chloro-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide
CID 134051150
N-[(5-bromo-2-fluorophenyl)methyl]-2-nitroaniline
CID 43433452
4-bromo-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 24902963
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
CID 114381168
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
2-(4-bromo-2-nitroanilino)ethanesulfonamide
CID 43552407
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
5-bromo-2-fluoro-N-[(2-nitrophenyl)methyl]aniline
CID 43555271
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
N-[(4-aminophenyl)methyl]-4-bromo-2-nitroaniline
CID 116650434
4-bromo-N-[(4-chlorophenyl)methyl]-2-nitroaniline
CID 14952985
4-bromo-N-[(3-fluorophenyl)methyl]-2-nitroaniline
CID 24902961

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
The IUPAC name of 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide (CID 55500948) is 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide.
What is the SMILES notation for 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
The canonical SMILES for 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide is CN(C)S(=O)(=O)c1ccccc1CNc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
The InChIKey is LTEFPAJPLCDZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O4S/c1-18(2)24(22,23)15-6-4-3-5-11(15)10-17-13-8-7-12(16)9-14(13)19(20)21/h3-9,17H,10H2,1-2H3.
What are the key properties of 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide?
2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide has a molecular weight of 414.28 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-nitroanilino)methyl]-N,N-dimethylbenzenesulfonamide is sourced from PubChem (CID 55500948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).