N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide

C12H15BrFNO2S — CID 113271162

IUPACN-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(Br)C1CC1
InChIInChI=1S/C12H15BrFNO2S/c1-8-2-5-10(14)6-12(8)18(16,17)15-7-11(13)9-3-4-9/h2,5-6,9,11,15H,3-4,7H2,1H3
InChIKeyFDXIFHPAOAXTIZ-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.59
Rot. Bonds5

About N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide

N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide (PubChem CID 113271162) has the molecular formula C12H15BrFNO2S and a molecular weight of 336.23 g/mol. Its IUPAC name is N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide
PubChem CID113271162
Molecular FormulaC12H15BrFNO2S
Molecular Weight336.23 g/mol
Exact Mass335.00
IUPAC NameN-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCC(Br)C1CC1
InChIInChI=1S/C12H15BrFNO2S/c1-8-2-5-10(14)6-12(8)18(16,17)15-7-11(13)9-3-4-9/h2,5-6,9,11,15H,3-4,7H2,1H3
InChIKeyFDXIFHPAOAXTIZ-UHFFFAOYSA-N
XLogP2.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.59
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-(2-bromo-2-cyclopropylethyl)-2-chloro-5-fluorobenzenesulfonamide
CID 105400692
5-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 113226818
N-(3-bromopropyl)-5-fluoro-2-methylbenzenesulfonamide
CID 43167190
5-fluoro-2-methyl-N-[2-(2-methylpiperidin-1-yl)propyl]benzenesulfonamide
CID 42960760
2,5-dibromo-N-(2-bromo-2-cyclopropylethyl)benzenesulfonamide
CID 114294646
2-cyclopropyl-2-[(5-fluoro-2-methylphenyl)sulfonylamino]acetic acid
CID 62695582
N-(2-bromopropyl)-4-fluoro-2-methylbenzenesulfonamide
CID 114295737
5-fluoro-N-[(2-hydroxycyclohexyl)methyl]-2-methylbenzenesulfonamide
CID 64913291
N-[4-(ethylamino)cyclohexyl]-5-fluoro-2-methylbenzenesulfonamide
CID 43653558
5-fluoro-N-(2,2,3,3,4,4,4-heptafluorobutyl)-2-methylbenzenesulfonamide
CID 3682827
N-(1-bromopropan-2-yl)-5-fluoro-2-methylbenzenesulfonamide
CID 114294312
5-fluoro-2-methyl-N-[2-[(2R)-pyrrolidin-2-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120723547

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide?
The IUPAC name of N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide (CID 113271162) is N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide?
The canonical SMILES for N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCC(Br)C1CC1.
What is the InChIKey of N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide?
The InChIKey is FDXIFHPAOAXTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO2S/c1-8-2-5-10(14)6-12(8)18(16,17)15-7-11(13)9-3-4-9/h2,5-6,9,11,15H,3-4,7H2,1H3.
What are the key properties of N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide?
N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide has a molecular weight of 336.23 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-2-cyclopropylethyl)-5-fluoro-2-methylbenzenesulfonamide is sourced from PubChem (CID 113271162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).