N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide

C13H20ClNO2S — CID 113295116

IUPACN-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
SMILESCC(C)(CCl)CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H20ClNO2S/c1-13(2,10-14)11-15-18(16,17)9-8-12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3
InChIKeyYQSCJIMQWGXYRI-UHFFFAOYSA-N
MW289.83 g/mol
LogP2.41
Rot. Bonds7

About N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide

N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide (PubChem CID 113295116) has the molecular formula C13H20ClNO2S and a molecular weight of 289.83 g/mol. Its IUPAC name is N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
PubChem CID113295116
Molecular FormulaC13H20ClNO2S
Molecular Weight289.83 g/mol
Exact Mass289.09
IUPAC NameN-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide
SMILESCC(C)(CCl)CNS(=O)(=O)CCc1ccccc1
InChIInChI=1S/C13H20ClNO2S/c1-13(2,10-14)11-15-18(16,17)9-8-12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3
InChIKeyYQSCJIMQWGXYRI-UHFFFAOYSA-N
XLogP2.41
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.83
LogP ≤ 52.41
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

N-(3-hydroxy-2,2,4-trimethylpentyl)-2-phenylethanesulfonamide
CID 109379684
N-[2-(aminomethyl)-2-ethylbutyl]-2-phenylethanesulfonamide
CID 106251290
N-(2-hydroxy-4-methoxy-2-methylbutyl)-2-phenylethanesulfonamide
CID 103697669
N-(3-chloro-2,2-dimethylpropyl)-3-phenylpropanamide
CID 115364651
N-[2-(2-fluorophenyl)-2-methoxypropyl]-2-phenylethanesulfonamide
CID 90599231
N-(2-hydroxy-2-phenylpropyl)-3-phenylpropane-1-sulfonamide
CID 110664059
N-[(2-methylpropan-2-yl)oxy]-2-phenylethanesulfonamide
CID 82723208
N-[(2S)-3-(furan-2-yl)-2-hydroxy-2-methylpropyl]-2-phenylethanesulfonamide
CID 99872680
N-[[3-(chloromethyl)phenyl]methyl]-2-phenylethanesulfonamide
CID 80690880
N-(5-hydroxy-2,2-dimethylpentyl)-2-pyridin-4-ylethanesulfonamide
CID 103896608
N-(1-chloro-3-methylpentan-3-yl)-2-phenylethanesulfonamide
CID 106170107
N-(2-amino-4,4-dimethylpentyl)-2-phenylethanesulfonamide
CID 107158980

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide?
The IUPAC name of N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide (CID 113295116) is N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide.
What is the SMILES notation for N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide?
The canonical SMILES for N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide is CC(C)(CCl)CNS(=O)(=O)CCc1ccccc1.
What is the InChIKey of N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide?
The InChIKey is YQSCJIMQWGXYRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2S/c1-13(2,10-14)11-15-18(16,17)9-8-12-6-4-3-5-7-12/h3-7,15H,8-11H2,1-2H3.
What are the key properties of N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide?
N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide has a molecular weight of 289.83 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2,2-dimethylpropyl)-2-phenylethanesulfonamide is sourced from PubChem (CID 113295116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).