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

CID 47359014
CID 47359014
CID 63713192
CID 63713192
CID 63713361
CID 63713361
CID 64417440
CID 64417440
CID 71686944
CID 71686944
CID 71686946
CID 71686946
CID 71686947
CID 71686947
CID 91905224
CID 91905224
CID 91905231
CID 91905231
CID 91905238
CID 91905238
CID 91905249
CID 91905249
CID 110875737
CID 110875737

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).