N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide

C14H19BrFNO2S — CID 107329415

IUPACN-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCC1(CCBr)CC1
InChIInChI=1S/C14H19BrFNO2S/c1-10-7-12(16)8-11(2)13(10)20(18,19)17-9-14(3-4-14)5-6-15/h7-8,17H,3-6,9H2,1-2H3
InChIKeyPFABTCDEQZKETR-UHFFFAOYSA-N
MW364.28 g/mol
LogP3.29
Rot. Bonds6

About N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide

N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide (PubChem CID 107329415) has the molecular formula C14H19BrFNO2S and a molecular weight of 364.28 g/mol. Its IUPAC name is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
PubChem CID107329415
Molecular FormulaC14H19BrFNO2S
Molecular Weight364.28 g/mol
Exact Mass363.03
IUPAC NameN-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
SMILESCc1cc(F)cc(C)c1S(=O)(=O)NCC1(CCBr)CC1
InChIInChI=1S/C14H19BrFNO2S/c1-10-7-12(16)8-11(2)13(10)20(18,19)17-9-14(3-4-14)5-6-15/h7-8,17H,3-6,9H2,1-2H3
InChIKeyPFABTCDEQZKETR-UHFFFAOYSA-N
XLogP3.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 53.29
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-[[1-(2-bromoethyl)cyclopropyl]methyl]-2,4,6-trifluorobenzenesulfonamide
CID 114758686
N-[(1-aminocyclobutyl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107328370
N-[[1-(dimethylamino)cyclobutyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107327558
4-fluoro-N-[(1-hydroxycyclohexyl)methyl]-2,6-dimethylbenzenesulfonamide
CID 107327238
N-[2-(diethylamino)ethyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 107326452
N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 114749847
4-fluoro-N-[(3-hydroxyoxolan-3-yl)methyl]-2,6-dimethylbenzenesulfonamide
CID 106100372
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-1-methylimidazole-4-sulfonamide
CID 114758687
N-[(2,2-dimethylcyclopropyl)methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide
CID 114107748
4-fluoro-N-(2-hydroxyethyl)-2,6-dimethylbenzenesulfonamide
CID 107326821
4-fluoro-2,6-dimethyl-N-(1-methylcyclopropyl)benzenesulfonamide
CID 107327467
4-fluoro-2,6-dimethyl-N-octylbenzenesulfonamide
CID 107327354

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The IUPAC name of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide (CID 107329415) is N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The canonical SMILES for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide is Cc1cc(F)cc(C)c1S(=O)(=O)NCC1(CCBr)CC1.
What is the InChIKey of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
The InChIKey is PFABTCDEQZKETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrFNO2S/c1-10-7-12(16)8-11(2)13(10)20(18,19)17-9-14(3-4-14)5-6-15/h7-8,17H,3-6,9H2,1-2H3.
What are the key properties of N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide?
N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide has a molecular weight of 364.28 g/mol, XLogP of 3.29, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-bromoethyl)cyclopropyl]methyl]-4-fluoro-2,6-dimethylbenzenesulfonamide is sourced from PubChem (CID 107329415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).