(2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

C18H20FNO4S2 — CID 3958594

IUPAC(2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1F
InChIInChI=1S/C18H20FNO4S2/c1-25-12-11-17(20-26(22,23)15-8-3-2-4-9-15)18(21)24-13-14-7-5-6-10-16(14)19/h2-10,17,20H,11-13H2,1H3
InChIKeyHHPGSCQQZKLREC-UHFFFAOYSA-N
MW397.49 g/mol
LogP2.97
Rot. Bonds9

About (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate

(2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (PubChem CID 3958594) has the molecular formula C18H20FNO4S2 and a molecular weight of 397.49 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
PubChem CID3958594
Molecular FormulaC18H20FNO4S2
Molecular Weight397.49 g/mol
Exact Mass397.08
IUPAC Name(2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1F
InChIInChI=1S/C18H20FNO4S2/c1-25-12-11-17(20-26(22,23)15-8-3-2-4-9-15)18(21)24-13-14-7-5-6-10-16(14)19/h2-10,17,20H,11-13H2,1H3
InChIKeyHHPGSCQQZKLREC-UHFFFAOYSA-N
XLogP2.97
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The IUPAC name of (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate (CID 3958594) is (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate.
What is the SMILES notation for (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The canonical SMILES for (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
The InChIKey is HHPGSCQQZKLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO4S2/c1-25-12-11-17(20-26(22,23)15-8-3-2-4-9-15)18(21)24-13-14-7-5-6-10-16(14)19/h2-10,17,20H,11-13H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate?
(2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate has a molecular weight of 397.49 g/mol, XLogP of 2.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate is sourced from PubChem (CID 3958594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).