4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide

C19H24FNO3S2 — CID 21078754

IUPAC4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(SC)cc1
InChIInChI=1S/C19H24FNO3S2/c1-4-13(2)18(19(22)14-5-9-16(25-3)10-6-14)21-26(23,24)17-11-7-15(20)8-12-17/h5-13,18-19,21-22H,4H2,1-3H3
InChIKeyDJIIVCPPEJZYGA-UHFFFAOYSA-N
MW397.54 g/mol
LogP3.97
Rot. Bonds8

About 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide

4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide (PubChem CID 21078754) has the molecular formula C19H24FNO3S2 and a molecular weight of 397.54 g/mol. Its IUPAC name is 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide
PubChem CID21078754
Molecular FormulaC19H24FNO3S2
Molecular Weight397.54 g/mol
Exact Mass397.12
IUPAC Name4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide
SMILESCCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(SC)cc1
InChIInChI=1S/C19H24FNO3S2/c1-4-13(2)18(19(22)14-5-9-16(25-3)10-6-14)21-26(23,24)17-11-7-15(20)8-12-17/h5-13,18-19,21-22H,4H2,1-3H3
InChIKeyDJIIVCPPEJZYGA-UHFFFAOYSA-N
XLogP3.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide (CID 21078754) is 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide is CCC(C)C(NS(=O)(=O)c1ccc(F)cc1)C(O)c1ccc(SC)cc1.
What is the InChIKey of 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide?
The InChIKey is DJIIVCPPEJZYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FNO3S2/c1-4-13(2)18(19(22)14-5-9-16(25-3)10-6-14)21-26(23,24)17-11-7-15(20)8-12-17/h5-13,18-19,21-22H,4H2,1-3H3.
What are the key properties of 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide?
4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide has a molecular weight of 397.54 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[1-hydroxy-3-methyl-1-(4-methylsulfanylphenyl)pentan-2-yl]benzenesulfonamide is sourced from PubChem (CID 21078754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).