2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide

C12H18FNO3S — CID 114132457

IUPAC2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1cc(CO)ccc1F
InChIInChI=1S/C12H18FNO3S/c1-9(2)5-6-14-18(16,17)12-7-10(8-15)3-4-11(12)13/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyDFJIQDIYMFRZSK-UHFFFAOYSA-N
MW275.34 g/mol
LogP1.64
Rot. Bonds6

About 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide

2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 114132457) has the molecular formula C12H18FNO3S and a molecular weight of 275.34 g/mol. Its IUPAC name is 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
PubChem CID114132457
Molecular FormulaC12H18FNO3S
Molecular Weight275.34 g/mol
Exact Mass275.10
IUPAC Name2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
SMILESCC(C)CCNS(=O)(=O)c1cc(CO)ccc1F
InChIInChI=1S/C12H18FNO3S/c1-9(2)5-6-14-18(16,17)12-7-10(8-15)3-4-11(12)13/h3-4,7,9,14-15H,5-6,8H2,1-2H3
InChIKeyDFJIQDIYMFRZSK-UHFFFAOYSA-N
XLogP1.64
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 52821008
2-fluoro-5-(hydroxymethyl)-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106044181
3-amino-2,4-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 107343096
N-(3-chlorobutyl)-2,5-difluorobenzenesulfonamide
CID 65032947
5-(aminomethyl)-2,3-difluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059156
5-amino-2-fluoro-N-(3-hydroxybutyl)benzenesulfonamide
CID 64928220
2-fluoro-4,5-dimethoxy-N-(3-methylbutyl)benzenesulfonamide
CID 35292091
2-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 114132450
N-(4-bromopentyl)-2,5-difluorobenzenesulfonamide
CID 106135621
N-cyclopropyl-2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide
CID 79014588
N-(2-ethyl-2-methylsulfanylbutyl)-2-fluoro-5-(hydroxymethyl)benzenesulfonamide
CID 106001804
5-amino-2-fluoro-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107229561

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
The IUPAC name of 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide (CID 114132457) is 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide is CC(C)CCNS(=O)(=O)c1cc(CO)ccc1F.
What is the InChIKey of 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
The InChIKey is DFJIQDIYMFRZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-9(2)5-6-14-18(16,17)12-7-10(8-15)3-4-11(12)13/h3-4,7,9,14-15H,5-6,8H2,1-2H3.
What are the key properties of 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide?
2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 275.34 g/mol, XLogP of 1.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-(hydroxymethyl)-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 114132457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).