N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide

C12H18BrNO2S — CID 114296474

IUPACN-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,3)17(15,16)14-11-6-4-10(5-7-11)8-9-13/h4-7,14H,8-9H2,1-3H3
InChIKeyMEMBPIQMHDACTO-UHFFFAOYSA-N
MW320.25 g/mol
LogP3.16
Rot. Bonds4

About N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide

N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide (PubChem CID 114296474) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
PubChem CID114296474
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(CCBr)cc1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,3)17(15,16)14-11-6-4-10(5-7-11)8-9-13/h4-7,14H,8-9H2,1-3H3
InChIKeyMEMBPIQMHDACTO-UHFFFAOYSA-N
XLogP3.16
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.25
LogP ≤ 53.16
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-(ethylaminomethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 106911292
2-methyl-N-[4-(methylamino)phenyl]propane-2-sulfonamide
CID 63689740
N-[4-[(4-ethylanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70938934
1-(2-bromoethyl)-4-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 113271502
2-bromo-N-[4-(2-bromoethyl)phenyl]benzenesulfonamide
CID 114296440
2-[4-(tert-butylsulfonylamino)phenyl]-N'-hydroxyethanimidamide
CID 77017156
N-[4-(2-bromoethyl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 114296416
N-[4-[(3,4-dichloroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939425
N-[4-(2-bromoethyl)phenyl]-2,4-difluorobenzenesulfonamide
CID 114296387
N-[4-[(3-fluoroanilino)methyl]phenyl]-2-methylpropane-2-sulfonamide
CID 70939384
N-[4-(2-bromoethyl)phenyl]-3,3-dimethylbutanamide
CID 114310364

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide (CID 114296474) is N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)Nc1ccc(CCBr)cc1.
What is the InChIKey of N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide?
The InChIKey is MEMBPIQMHDACTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-12(2,3)17(15,16)14-11-6-4-10(5-7-11)8-9-13/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide?
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide has a molecular weight of 320.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 114296474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).