4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide

C14H22FNO3S — CID 81434620

IUPAC4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(C)c(F)c(CO)c1
InChIInChI=1S/C14H22FNO3S/c1-5-6-11(3)16(4)20(18,19)13-7-10(2)14(15)12(8-13)9-17/h7-8,11,17H,5-6,9H2,1-4H3
InChIKeyIPHNLWUUEIVSOY-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.44
Rot. Bonds6

About 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide

4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide (PubChem CID 81434620) has the molecular formula C14H22FNO3S and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
PubChem CID81434620
Molecular FormulaC14H22FNO3S
Molecular Weight303.40 g/mol
Exact Mass303.13
IUPAC Name4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cc(C)c(F)c(CO)c1
InChIInChI=1S/C14H22FNO3S/c1-5-6-11(3)16(4)20(18,19)13-7-10(2)14(15)12(8-13)9-17/h7-8,11,17H,5-6,9H2,1-4H3
InChIKeyIPHNLWUUEIVSOY-UHFFFAOYSA-N
XLogP2.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-propan-2-ylbenzenesulfonamide
CID 81435406
N-[3-(dimethylamino)propyl]-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81427216
4-chloro-3-(chloromethyl)-5-fluoro-N-methyl-N-pentan-2-ylbenzenesulfonamide
CID 81458133
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112666946
N-(cyclopropylmethyl)-4-fluoro-3-(hydroxymethyl)-N,5-dimethylbenzenesulfonamide
CID 81434987
3-amino-5-fluoro-N,4-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 116791526
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-[(2-methylcyclopropyl)methyl]benzenesulfonamide
CID 81435842
3-(aminomethyl)-N-(3,3-dimethylbutan-2-yl)-4-fluoro-N,5-dimethylbenzenesulfonamide
CID 81428100
N-(2-ethoxyethyl)-N-ethyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81427215
4-(3-hydroxyprop-1-ynyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 60823554
N-butyl-4-fluoro-3-(hydroxymethyl)-5-methylbenzenesulfonamide
CID 81434541
2-bromo-5-(hydroxymethyl)-N,3-dimethyl-N-pentan-2-ylbenzenesulfonamide
CID 114362999

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide (CID 81434620) is 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cc(C)c(F)c(CO)c1.
What is the InChIKey of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is IPHNLWUUEIVSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FNO3S/c1-5-6-11(3)16(4)20(18,19)13-7-10(2)14(15)12(8-13)9-17/h7-8,11,17H,5-6,9H2,1-4H3.
What are the key properties of 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide?
4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 303.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(hydroxymethyl)-N,5-dimethyl-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 81434620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).