N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide

C11H12BrF2NO2S — CID 115456575

IUPACN-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1(CBr)CC1)c1cc(F)ccc1F
InChIInChI=1S/C11H12BrF2NO2S/c12-6-11(3-4-11)7-15-18(16,17)10-5-8(13)1-2-9(10)14/h1-2,5,15H,3-4,6-7H2
InChIKeyCMOCAEMASFZHNW-UHFFFAOYSA-N
MW340.19 g/mol
LogP2.42
Rot. Bonds5

About N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide

N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide (PubChem CID 115456575) has the molecular formula C11H12BrF2NO2S and a molecular weight of 340.19 g/mol. Its IUPAC name is N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
PubChem CID115456575
Molecular FormulaC11H12BrF2NO2S
Molecular Weight340.19 g/mol
Exact Mass338.97
IUPAC NameN-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
SMILESO=S(=O)(NCC1(CBr)CC1)c1cc(F)ccc1F
InChIInChI=1S/C11H12BrF2NO2S/c12-6-11(3-4-11)7-15-18(16,17)10-5-8(13)1-2-9(10)14/h1-2,5,15H,3-4,6-7H2
InChIKeyCMOCAEMASFZHNW-UHFFFAOYSA-N
XLogP2.42
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.19
LogP ≤ 52.42
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-(bromomethyl)cyclopropyl]methyl]-2,4-difluorobenzenesulfonamide
CID 113313602
N-[[1-(aminomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide
CID 115456954
2,5-difluoro-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 19680619
1-(bromomethyl)-1-[(2,5-difluorophenyl)sulfonylmethyl]cycloheptane
CID 65005457
2-fluoro-N-[[1-(hydroxymethyl)cyclohexyl]methyl]-5-methylbenzenesulfonamide
CID 115755603
2,3,4-trifluoro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]benzenesulfonamide
CID 115455387
2-bromo-4-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 65110234
3,5-dichloro-N-[[1-[(4-fluorophenyl)methyl]cyclopropyl]methyl]-2-hydroxybenzenesulfonamide
CID 146601207
2,5-difluoro-N-(3-phenylpropyl)benzenesulfonamide
CID 19680937
N-[2-(2-bromoethoxy)ethyl]-2,5-difluorobenzenesulfonamide
CID 113271438
2-bromo-4-fluoro-N-[(1-hydroxycycloheptyl)methyl]benzenesulfonamide
CID 65122783
2-chloro-N-[[1-(chloromethyl)cyclopentyl]methyl]-5-fluorobenzenesulfonamide
CID 105400715

Frequently Asked Questions

What is the IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide?
The IUPAC name of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide (CID 115456575) is N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide.
What is the SMILES notation for N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide?
The canonical SMILES for N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide is O=S(=O)(NCC1(CBr)CC1)c1cc(F)ccc1F.
What is the InChIKey of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide?
The InChIKey is CMOCAEMASFZHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF2NO2S/c12-6-11(3-4-11)7-15-18(16,17)10-5-8(13)1-2-9(10)14/h1-2,5,15H,3-4,6-7H2.
What are the key properties of N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide?
N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide has a molecular weight of 340.19 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(bromomethyl)cyclopropyl]methyl]-2,5-difluorobenzenesulfonamide is sourced from PubChem (CID 115456575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).