2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

C13H17BrFNO3S — CID 63707428

IUPAC2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)13-3-2-11(15)8-12(13)14/h2-3,8,10H,4-7,9H2,1H3
InChIKeyTZHQEPAWYRHPQF-UHFFFAOYSA-N
MW366.25 g/mol
LogP2.64
Rot. Bonds4

About 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide

2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (PubChem CID 63707428) has the molecular formula C13H17BrFNO3S and a molecular weight of 366.25 g/mol. Its IUPAC name is 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
PubChem CID63707428
Molecular FormulaC13H17BrFNO3S
Molecular Weight366.25 g/mol
Exact Mass365.01
IUPAC Name2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
SMILESCN(CC1CCOCC1)S(=O)(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)13-3-2-11(15)8-12(13)14/h2-3,8,10H,4-7,9H2,1H3
InChIKeyTZHQEPAWYRHPQF-UHFFFAOYSA-N
XLogP2.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.25
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-(cyclobutylmethyl)-4-fluoro-N-methylbenzenesulfonamide
CID 62854427
2,5-difluoro-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 102554956
5-fluoro-N,2-dimethyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 110875822
2-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63713361
2-amino-5-bromo-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63725917
2-bromo-N-methyl-N-(oxolan-3-ylmethyl)benzenesulfonamide
CID 91915497
3,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 91905238
4-amino-2-bromo-N-(cyclopentylmethyl)-N-methylbenzenesulfonamide
CID 63631384
2-bromo-N,4-dimethyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63706922
2-bromo-N,5-dimethyl-N-[[(3R)-oxolan-3-yl]methyl]benzenesulfonamide
CID 97330561
5-amino-2-chloro-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 63727471
N-(3-aminopropyl)-2-bromo-4-fluoro-N-methylbenzenesulfonamide
CID 115318995

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The IUPAC name of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide (CID 63707428) is 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is CN(CC1CCOCC1)S(=O)(=O)c1ccc(F)cc1Br.
What is the InChIKey of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
The InChIKey is TZHQEPAWYRHPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO3S/c1-16(9-10-4-6-19-7-5-10)20(17,18)13-3-2-11(15)8-12(13)14/h2-3,8,10H,4-7,9H2,1H3.
What are the key properties of 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide?
2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide has a molecular weight of 366.25 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-fluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 63707428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).