4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide

C12H18FNO3S — CID 114132220

IUPAC4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(F)c(CO)c1
InChIInChI=1S/C12H18FNO3S/c1-3-10(4-2)14-18(16,17)11-5-6-12(13)9(7-11)8-15/h5-7,10,14-15H,3-4,8H2,1-2H3
InChIKeyPWSFJFFZHHKQAC-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.78
Rot. Bonds6

About 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide (PubChem CID 114132220) has the molecular formula C12H18FNO3S and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
PubChem CID114132220
Molecular FormulaC12H18FNO3S
Molecular Weight275.35 g/mol
Exact Mass275.10
IUPAC Name4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
SMILESCCC(CC)NS(=O)(=O)c1ccc(F)c(CO)c1
InChIInChI=1S/C12H18FNO3S/c1-3-10(4-2)14-18(16,17)11-5-6-12(13)9(7-11)8-15/h5-7,10,14-15H,3-4,8H2,1-2H3
InChIKeyPWSFJFFZHHKQAC-UHFFFAOYSA-N
XLogP1.78
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(hydroxymethyl)-N-octan-4-ylbenzenesulfonamide
CID 106022413
3-(ethylaminomethyl)-4-fluoro-N-hexan-3-ylbenzenesulfonamide
CID 106055487
4-bromo-3-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 103697155
2-fluoro-4-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide
CID 114132231
4-fluoro-3-(hydroxymethyl)-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 83147125
N-[2-[cyclopropyl(methyl)amino]propyl]-4-fluoro-3-(hydroxymethyl)benzenesulfonamide
CID 106013834
4-fluoro-N-[(2S)-1-hydroxybutan-2-yl]benzenesulfonamide
CID 104981948
2-fluoro-N-[(2R)-1-hydroxybutan-2-yl]-5-methylsulfonylbenzenesulfonamide
CID 104868981
4-(pentan-3-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958116
4-methyl-3-(methylaminomethyl)-N-pentan-3-ylbenzenesulfonamide
CID 106032169
2-N,6-N-bis(1-hydroxybutan-2-yl)-9,10-dioxoanthracene-2,6-disulfonamide
CID 4568672
3-chloro-4-fluoro-N-(1-methoxybutan-2-yl)benzenesulfonamide
CID 3821518

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide (CID 114132220) is 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide is CCC(CC)NS(=O)(=O)c1ccc(F)c(CO)c1.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
The InChIKey is PWSFJFFZHHKQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO3S/c1-3-10(4-2)14-18(16,17)11-5-6-12(13)9(7-11)8-15/h5-7,10,14-15H,3-4,8H2,1-2H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide has a molecular weight of 275.35 g/mol, XLogP of 1.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N-pentan-3-ylbenzenesulfonamide is sourced from PubChem (CID 114132220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).