N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide

C15H22BrNO2S — CID 80687836

IUPACN-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)N(C)CC1CC(Br)C1)c1ccccc1
InChIInChI=1S/C15H22BrNO2S/c1-12(14-6-4-3-5-7-14)11-20(18,19)17(2)10-13-8-15(16)9-13/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyOBLXMRUUVFDRSS-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.23
Rot. Bonds6

About N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide

N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide (PubChem CID 80687836) has the molecular formula C15H22BrNO2S and a molecular weight of 360.32 g/mol. Its IUPAC name is N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide
PubChem CID80687836
Molecular FormulaC15H22BrNO2S
Molecular Weight360.32 g/mol
Exact Mass359.06
IUPAC NameN-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide
SMILESCC(CS(=O)(=O)N(C)CC1CC(Br)C1)c1ccccc1
InChIInChI=1S/C15H22BrNO2S/c1-12(14-6-4-3-5-7-14)11-20(18,19)17(2)10-13-8-15(16)9-13/h3-7,12-13,15H,8-11H2,1-2H3
InChIKeyOBLXMRUUVFDRSS-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-(4-aminocyclohexyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 99647030
N-[(3-bromocyclobutyl)methyl]-N,3-dimethylbutane-1-sulfonamide
CID 80675003
N-[(3-bromocyclobutyl)methyl]-N,2,2-trimethylpropane-1-sulfonamide
CID 80674564
N-[(3-bromocyclohexyl)methyl]-2-phenylpropane-1-sulfonamide
CID 106135853
2-[carboxymethyl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80690137
N-(5-aminopentyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 107206887
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 80686410
N-(3-amino-4-methylpentyl)-N-methyl-2-phenylpropane-1-sulfonamide
CID 115317658
2-[butan-2-yl(2-phenylpropylsulfonyl)amino]acetic acid
CID 80691416
(2S)-2-phenylpropane-1-sulfonyl chloride
CID 98112212
2-phenylpropane-1-sulfonic acid
CID 18989058
N-(2-bromocyclopentyl)-2-phenylpropane-1-sulfonamide
CID 80686401

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide?
The IUPAC name of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide (CID 80687836) is N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide is CC(CS(=O)(=O)N(C)CC1CC(Br)C1)c1ccccc1.
What is the InChIKey of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide?
The InChIKey is OBLXMRUUVFDRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2S/c1-12(14-6-4-3-5-7-14)11-20(18,19)17(2)10-13-8-15(16)9-13/h3-7,12-13,15H,8-11H2,1-2H3.
What are the key properties of N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide?
N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide has a molecular weight of 360.32 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromocyclobutyl)methyl]-N-methyl-2-phenylpropane-1-sulfonamide is sourced from PubChem (CID 80687836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).