4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide

C12H15BrFNO3S — CID 113242600

IUPAC4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCOCC1CC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3S/c13-11-4-3-10(7-12(11)14)19(16,17)15-5-6-18-8-9-1-2-9/h3-4,7,9,15H,1-2,5-6,8H2
InChIKeyLWMTVXWOHPBGIW-UHFFFAOYSA-N
MW352.23 g/mol
LogP2.29
Rot. Bonds7

About 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide

4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide (PubChem CID 113242600) has the molecular formula C12H15BrFNO3S and a molecular weight of 352.23 g/mol. Its IUPAC name is 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide
PubChem CID113242600
Molecular FormulaC12H15BrFNO3S
Molecular Weight352.23 g/mol
Exact Mass350.99
IUPAC Name4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide
SMILESO=S(=O)(NCCOCC1CC1)c1ccc(Br)c(F)c1
InChIInChI=1S/C12H15BrFNO3S/c13-11-4-3-10(7-12(11)14)19(16,17)15-5-6-18-8-9-1-2-9/h3-4,7,9,15H,1-2,5-6,8H2
InChIKeyLWMTVXWOHPBGIW-UHFFFAOYSA-N
XLogP2.29
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-3-fluoro-N-[(4-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 106126987
4-bromo-3-fluoro-N-(2-propan-2-yloxyethyl)benzenesulfonamide
CID 113431383
3-bromo-N-(cyclopropylmethyl)-4-fluorobenzenesulfonamide
CID 163393416
4-bromo-N-(2-ethylsulfonylethyl)-3-fluorobenzenesulfonamide
CID 113242592
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
4-bromo-3-fluoro-N-[2-(4-methylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 103697368
4-bromo-3-fluoro-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 103697478
4-bromo-N-[2-(dimethylsulfamoyl)ethyl]-3-fluorobenzenesulfonamide
CID 106341837
4-bromo-N-[2-(cyclopenten-1-yl)ethyl]-3-fluorobenzenesulfonamide
CID 103844649
5-bromo-N-[2-(cyclopropylmethoxy)ethyl]-2-methylthiophene-3-sulfonamide
CID 103748795
4-cyano-N-[3-(cyclopropylmethoxy)propyl]-3-methylbenzenesulfonamide
CID 106832968
4-bromo-3-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968667

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide (CID 113242600) is 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide is O=S(=O)(NCCOCC1CC1)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide?
The InChIKey is LWMTVXWOHPBGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO3S/c13-11-4-3-10(7-12(11)14)19(16,17)15-5-6-18-8-9-1-2-9/h3-4,7,9,15H,1-2,5-6,8H2.
What are the key properties of 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide?
4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide has a molecular weight of 352.23 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-(cyclopropylmethoxy)ethyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 113242600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).