1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene

C10H15BrN2O2S — CID 114296418

IUPAC1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C10H15BrN2O2S/c1-13(2)16(14,15)12-10-5-3-9(4-6-10)7-8-11/h3-6,12H,7-8H2,1-2H3
InChIKeyWCAPCVIEPKGKJX-UHFFFAOYSA-N
MW307.21 g/mol
LogP1.84
Rot. Bonds5

About 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene

1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene (PubChem CID 114296418) has the molecular formula C10H15BrN2O2S and a molecular weight of 307.21 g/mol. Its IUPAC name is 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene
PubChem CID114296418
Molecular FormulaC10H15BrN2O2S
Molecular Weight307.21 g/mol
Exact Mass306.00
IUPAC Name1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C10H15BrN2O2S/c1-13(2)16(14,15)12-10-5-3-9(4-6-10)7-8-11/h3-6,12H,7-8H2,1-2H3
InChIKeyWCAPCVIEPKGKJX-UHFFFAOYSA-N
XLogP1.84
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 51.84
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-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 113271502
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474
1-(dimethylsulfamoylamino)-4-formylbenzene
CID 58614334
1-chloro-4-[[4-(dimethylsulfamoylamino)anilino]methyl]benzene
CID 112982610
1-(dimethylsulfamoylamino)-4-(propan-2-ylamino)benzene
CID 112979882
4-(dimethylsulfamoylamino)benzoic acid
CID 653734
2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
CID 114296440
1-(1-amino-2-methylpropan-2-yl)-4-(dimethylsulfamoylamino)benzene
CID 43624625
1-(dimethylsulfamoylamino)-4-(2-methoxyethoxy)benzene
CID 110777028
2-bromo-4-(dimethylsulfamoylamino)-1-methylbenzene
CID 63334388
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
N-[4-(2-bromoethyl)phenyl]morpholine-4-sulfonamide
CID 114296429

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene?
The IUPAC name of 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene (CID 114296418) is 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene?
The canonical SMILES for 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene is CN(C)S(=O)(=O)Nc1ccc(CCBr)cc1.
What is the InChIKey of 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene?
The InChIKey is WCAPCVIEPKGKJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2S/c1-13(2)16(14,15)12-10-5-3-9(4-6-10)7-8-11/h3-6,12H,7-8H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene?
1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene has a molecular weight of 307.21 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-4-(dimethylsulfamoylamino)benzene is sourced from PubChem (CID 114296418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).