N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide

C12H18BrNO2S — CID 107233970

IUPACN-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,3)17(15,16)14-9-11-6-4-10(8-13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyPGHFOWDBHZQSAP-UHFFFAOYSA-N
MW320.25 g/mol
LogP2.80
Rot. Bonds4

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

N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide (PubChem CID 107233970) has the molecular formula C12H18BrNO2S and a molecular weight of 320.25 g/mol. Its IUPAC name is N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide.

Molecular Properties

Compound NameN-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
PubChem CID107233970
Molecular FormulaC12H18BrNO2S
Molecular Weight320.25 g/mol
Exact Mass319.02
IUPAC NameN-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
SMILESCC(C)(C)S(=O)(=O)NCc1ccc(CBr)cc1
InChIInChI=1S/C12H18BrNO2S/c1-12(2,3)17(15,16)14-9-11-6-4-10(8-13)5-7-11/h4-7,14H,8-9H2,1-3H3
InChIKeyPGHFOWDBHZQSAP-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide 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

N-[[4-(3-aminoprop-1-ynyl)phenyl]methyl]-2-methylpropane-2-sulfonamide
CID 63688636
N-[[4-(bromomethyl)phenyl]methyl]-3-methoxypropane-1-sulfonamide
CID 107233984
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636
2-bromo-N-[[4-(bromomethyl)phenyl]methyl]benzenesulfonamide
CID 107233934
N-[(3-amino-4-methoxyphenyl)methyl]-2-methylpropane-2-sulfonamide
CID 63690066
5-bromo-N-[[4-(bromomethyl)phenyl]methyl]-2-methylthiophene-3-sulfonamide
CID 107233929
4-butyl-N-[[4-[(tert-butylsulfonylamino)methyl]phenyl]methyl]benzamide
CID 58145312
4-(bromomethyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 57017783
N-benzyl-1,1-difluoroethanesulfonamide
CID 58435981
2-methyl-N-[5-[[4-(trifluoromethyl)phenyl]methylamino]pentyl]propane-2-sulfonamide
CID 70939243
N-[[4-(bromomethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 107233959
N-[4-(2-bromoethyl)phenyl]-2-methylpropane-2-sulfonamide
CID 114296474

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
The IUPAC name of N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide (CID 107233970) is N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide.
What is the SMILES notation for N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
The canonical SMILES for N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide is CC(C)(C)S(=O)(=O)NCc1ccc(CBr)cc1.
What is the InChIKey of N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
The InChIKey is PGHFOWDBHZQSAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO2S/c1-12(2,3)17(15,16)14-9-11-6-4-10(8-13)5-7-11/h4-7,14H,8-9H2,1-3H3.
What are the key properties of N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide?
N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide has a molecular weight of 320.25 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)phenyl]methyl]-2-methylpropane-2-sulfonamide is sourced from PubChem (CID 107233970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).