3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide

C13H19BrN2O3S — CID 106279745

IUPAC3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H19BrN2O3S/c1-13(2,12(17)15-3)9-16-20(18,19)11-6-4-10(8-14)5-7-11/h4-7,16H,8-9H2,1-3H3,(H,15,17)
InChIKeyDNKJQXMSPMCZEJ-UHFFFAOYSA-N
MW363.28 g/mol
LogP1.63
Rot. Bonds6

About 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide

3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide (PubChem CID 106279745) has the molecular formula C13H19BrN2O3S and a molecular weight of 363.28 g/mol. Its IUPAC name is 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound Name3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide
PubChem CID106279745
Molecular FormulaC13H19BrN2O3S
Molecular Weight363.28 g/mol
Exact Mass362.03
IUPAC Name3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide
SMILESCNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C13H19BrN2O3S/c1-13(2,12(17)15-3)9-16-20(18,19)11-6-4-10(8-14)5-7-11/h4-7,16H,8-9H2,1-3H3,(H,15,17)
InChIKeyDNKJQXMSPMCZEJ-UHFFFAOYSA-N
XLogP1.63
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-amino-4-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 106275000
4-(bromomethyl)-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66171878
N,2,2-trimethyl-3-(1H-pyrazol-4-ylsulfonylamino)propanamide
CID 103824132
3-[(3-cyano-4-fluorophenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824138
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426
3-[(2-hydrazinyl-4-pyridinyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 114167516
4-(bromomethyl)-N-[(2S)-2-hydroxypropyl]benzenesulfonamide
CID 107858958
2,2-dimethyl-3-[[4-(methylamino)phenyl]sulfonylamino]propanamide
CID 106279964
4-(bromomethyl)-N-prop-2-ynylbenzenesulfonamide
CID 65480400
2-[[4-(bromomethyl)phenyl]sulfonylamino]ethylurea
CID 83115023
3-[(4-cyano-2-methylphenyl)sulfonylamino]-N,2,2-trimethylpropanamide
CID 103824163
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
The IUPAC name of 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide (CID 106279745) is 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide.
What is the SMILES notation for 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
The canonical SMILES for 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide is CNC(=O)C(C)(C)CNS(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
The InChIKey is DNKJQXMSPMCZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O3S/c1-13(2,12(17)15-3)9-16-20(18,19)11-6-4-10(8-14)5-7-11/h4-7,16H,8-9H2,1-3H3,(H,15,17).
What are the key properties of 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide?
3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide has a molecular weight of 363.28 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(bromomethyl)phenyl]sulfonylamino]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 106279745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).