1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene

C12H19BrN2O2S — CID 113271502

IUPAC1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESCC(C)N(C)S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C12H19BrN2O2S/c1-10(2)15(3)18(16,17)14-12-6-4-11(5-7-12)8-9-13/h4-7,10,14H,8-9H2,1-3H3
InChIKeyNREFATLJVFPNMP-UHFFFAOYSA-N
MW335.27 g/mol
LogP2.62
Rot. Bonds6

About 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene

1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (PubChem CID 113271502) has the molecular formula C12H19BrN2O2S and a molecular weight of 335.27 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
PubChem CID113271502
Molecular FormulaC12H19BrN2O2S
Molecular Weight335.27 g/mol
Exact Mass334.04
IUPAC Name1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
SMILESCC(C)N(C)S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C12H19BrN2O2S/c1-10(2)15(3)18(16,17)14-12-6-4-11(5-7-12)8-9-13/h4-7,10,14H,8-9H2,1-3H3
InChIKeyNREFATLJVFPNMP-UHFFFAOYSA-N
XLogP2.62
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene
CID 114296418
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
2-amino-1-ethyl-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 54947619
5-[4-[[methyl(propan-2-yl)sulfamoyl]amino]phenyl]-1H-pyrazole
CID 61453983
1-hydroxy-4-[2-[[methyl(propan-2-yl)sulfamoyl]amino]ethyl]benzene
CID 54947518
2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
CID 114296440
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
N-[4-(2-bromoethyl)phenyl]morpholine-4-sulfonamide
CID 114296429
1-(dimethylsulfamoylamino)-4-(propan-2-ylamino)benzene
CID 112979882
1-(aminomethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]-2-(trifluoromethyl)benzene
CID 65483179
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
N-[4-(2-bromoethyl)phenyl]-3-fluorobenzenesulfonamide
CID 114296385

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The IUPAC name of 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene (CID 113271502) is 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene.
What is the SMILES notation for 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The canonical SMILES for 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is CC(C)N(C)S(=O)(=O)Nc1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
The InChIKey is NREFATLJVFPNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN2O2S/c1-10(2)15(3)18(16,17)14-12-6-4-11(5-7-12)8-9-13/h4-7,10,14H,8-9H2,1-3H3.
What are the key properties of 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene?
1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene has a molecular weight of 335.27 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene is sourced from PubChem (CID 113271502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).