2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid

C11H15NO5S2 — CID 2972647

IUPAC2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-18(15)8-7-10(11(13)14)12-19(16,17)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyOHBLCPSPVBXNBB-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.19
Rot. Bonds7

About 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid

2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid (PubChem CID 2972647) has the molecular formula C11H15NO5S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid
PubChem CID2972647
Molecular FormulaC11H15NO5S2
Molecular Weight305.38 g/mol
Exact Mass305.04
IUPAC Name2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid
SMILESCS(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C11H15NO5S2/c1-18(15)8-7-10(11(13)14)12-19(16,17)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)
InChIKeyOHBLCPSPVBXNBB-UHFFFAOYSA-N
XLogP0.19
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid?
The IUPAC name of 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid (CID 2972647) is 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid.
What is the SMILES notation for 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid?
The canonical SMILES for 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid is CS(=O)CCC(NS(=O)(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid?
The InChIKey is OHBLCPSPVBXNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5S2/c1-18(15)8-7-10(11(13)14)12-19(16,17)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-methylsulfinylbutanoic acid?
2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid has a molecular weight of 305.38 g/mol, XLogP of 0.19, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonamido)-4-methylsulfinylbutanoic acid is sourced from PubChem (CID 2972647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).