3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide

C12H12BrN3O5S — CID 133442107

IUPAC3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide
SMILESCN(Cc1ccc(Br)o1)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O5S/c1-15(7-8-5-6-11(13)21-8)9-3-2-4-10(22(14,19)20)12(9)16(17)18/h2-6H,7H2,1H3,(H2,14,19,20)
InChIKeyMQVLFHOCMXYJIG-UHFFFAOYSA-N
MW390.22 g/mol
LogP2.23
Rot. Bonds5

About 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide

3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide (PubChem CID 133442107) has the molecular formula C12H12BrN3O5S and a molecular weight of 390.22 g/mol. Its IUPAC name is 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide
PubChem CID133442107
Molecular FormulaC12H12BrN3O5S
Molecular Weight390.22 g/mol
Exact Mass388.97
IUPAC Name3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide
SMILESCN(Cc1ccc(Br)o1)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C12H12BrN3O5S/c1-15(7-8-5-6-11(13)21-8)9-3-2-4-10(22(14,19)20)12(9)16(17)18/h2-6H,7H2,1H3,(H2,14,19,20)
InChIKeyMQVLFHOCMXYJIG-UHFFFAOYSA-N
XLogP2.23
TPSA119.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-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

3-[methyl(2-methylprop-2-enyl)amino]-2-nitrobenzenesulfonamide
CID 75506053
2-bromo-5-[[methyl(sulfamoyl)amino]methyl]furan
CID 112684674
2-[(N-methyl-3-methylsulfonyl-2-nitroanilino)methyl]phenol
CID 133414606
2-(N-methyl-3-methylsulfonyl-2-nitroanilino)acetamide
CID 133393473
N-[(3-chlorophenyl)methyl]-N-methyl-3-methylsulfonyl-2-nitroaniline
CID 133393071
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
N-methyl-3-methylsulfonyl-2-nitro-N-[[2-(trifluoromethyl)phenyl]methyl]aniline
CID 133393321
N-methyl-N-(2-methylprop-2-enyl)-3-methylsulfonyl-2-nitroaniline
CID 133439070
N-[(5-bromofuran-2-yl)methyl-methylsulfamoyl]-N-ethylethanamine
CID 86984289
2-[(5-bromofuran-2-yl)methyl-methylamino]-6-fluorobenzonitrile
CID 55680940
1-(5-bromofuran-2-yl)-N-[(2-methoxy-5-nitrophenyl)methyl]-N-methylmethanamine
CID 37420801
N-[3-(benzenesulfonyl)-2-nitrophenyl]-N-methylmethanesulfonamide
CID 23302642

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide?
The IUPAC name of 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide (CID 133442107) is 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide is CN(Cc1ccc(Br)o1)c1cccc(S(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide?
The InChIKey is MQVLFHOCMXYJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O5S/c1-15(7-8-5-6-11(13)21-8)9-3-2-4-10(22(14,19)20)12(9)16(17)18/h2-6H,7H2,1H3,(H2,14,19,20).
What are the key properties of 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide?
3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide has a molecular weight of 390.22 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromofuran-2-yl)methyl-methylamino]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 133442107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).