N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide

C13H17BrFNO2S — CID 102873544

IUPACN-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N(CCBr)C1CCC1
InChIInChI=1S/C13H17BrFNO2S/c1-10-9-11(15)5-6-13(10)19(17,18)16(8-7-14)12-3-2-4-12/h5-6,9,12H,2-4,7-8H2,1H3
InChIKeySABGCBAVZHVZEA-UHFFFAOYSA-N
MW350.25 g/mol
LogP3.07
Rot. Bonds5

About N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide

N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide (PubChem CID 102873544) has the molecular formula C13H17BrFNO2S and a molecular weight of 350.25 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide
PubChem CID102873544
Molecular FormulaC13H17BrFNO2S
Molecular Weight350.25 g/mol
Exact Mass349.01
IUPAC NameN-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide
SMILESCc1cc(F)ccc1S(=O)(=O)N(CCBr)C1CCC1
InChIInChI=1S/C13H17BrFNO2S/c1-10-9-11(15)5-6-13(10)19(17,18)16(8-7-14)12-3-2-4-12/h5-6,9,12H,2-4,7-8H2,1H3
InChIKeySABGCBAVZHVZEA-UHFFFAOYSA-N
XLogP3.07
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.25
LogP ≤ 53.07
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

N-cyclopropyl-4-fluoro-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 43577627
N-(2-bromoethyl)-N-cyclopropyl-2,4-difluorobenzenesulfonamide
CID 80667040
N-(2-bromoethyl)-N-cyclohexyl-2,5-difluorobenzenesulfonamide
CID 80669895
N-ethyl-4-fluoro-2-methyl-N-piperidin-3-ylbenzenesulfonamide
CID 60805705
N-cyclopropyl-4-fluoro-2-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]benzenesulfonamide
CID 110716203
N-cyclobutyl-2,5-difluoro-N-(2-hydroxyethyl)benzenesulfonamide
CID 102675891
4-fluoro-N,2-dimethyl-N-piperidin-3-ylbenzenesulfonamide
CID 54923408
N-cyclobutyl-4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107327564
4-fluoro-N,2-dimethyl-N-piperidin-4-ylbenzenesulfonamide
CID 43606895
N-(2-bromoethyl)-N-cyclobutylnaphthalene-1-sulfonamide
CID 102873538
N-(2-chloroethyl)-N-cyclobutyl-2-methylbenzenesulfonamide
CID 102873632
N-(2-bromoethyl)-N-cyclobutylmethanesulfonamide
CID 102873497

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide (CID 102873544) is N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide is Cc1cc(F)ccc1S(=O)(=O)N(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide?
The InChIKey is SABGCBAVZHVZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2S/c1-10-9-11(15)5-6-13(10)19(17,18)16(8-7-14)12-3-2-4-12/h5-6,9,12H,2-4,7-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide?
N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide has a molecular weight of 350.25 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclobutyl-4-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 102873544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).