2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid

C11H15NO4S2 — CID 3808366

IUPAC2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-17-8-7-10(11(13)14)12-18(15,16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyQUSPUZQKMRMVFL-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.17
Rot. Bonds7

About 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid

2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid (PubChem CID 3808366) has the molecular formula C11H15NO4S2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid
PubChem CID3808366
Molecular FormulaC11H15NO4S2
Molecular Weight289.38 g/mol
Exact Mass289.04
IUPAC Name2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid
SMILESCSCCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO4S2/c1-17-8-7-10(11(13)14)12-18(15,16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyQUSPUZQKMRMVFL-UHFFFAOYSA-N
XLogP1.17
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid (CID 3808366) is 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid is CSCCC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid?
The InChIKey is QUSPUZQKMRMVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4S2/c1-17-8-7-10(11(13)14)12-18(15,16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14).
What are the key properties of 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid?
2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid has a molecular weight of 289.38 g/mol, XLogP of 1.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3808366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).