2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide

C24H32N2O6S2 — CID 69345365

IUPAC2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide
SMILESCCCCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O.CCCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO4S.C11H17NO2S/c1-2-3-9-14-13(16)11(15)12(19(14,17)18)10-7-5-4-6-8-10;1-2-3-9-12-15(13,14)10-11-7-5-4-6-8-11/h4-8,15H,2-3,9H2,1H3;4-8,12H,2-3,9-10H2,1H3
InChIKeyGHNIKKCMESTPQO-UHFFFAOYSA-N
MW508.66 g/mol
LogP3.79
Rot. Bonds10

About 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide

2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide (PubChem CID 69345365) has the molecular formula C24H32N2O6S2 and a molecular weight of 508.66 g/mol. Its IUPAC name is 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide.

Molecular Properties

Compound Name2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide
PubChem CID69345365
Molecular FormulaC24H32N2O6S2
Molecular Weight508.66 g/mol
Exact Mass508.17
IUPAC Name2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide
SMILESCCCCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O.CCCCNS(=O)(=O)Cc1ccccc1
InChIInChI=1S/C13H15NO4S.C11H17NO2S/c1-2-3-9-14-13(16)11(15)12(19(14,17)18)10-7-5-4-6-8-10;1-2-3-9-12-15(13,14)10-11-7-5-4-6-8-11/h4-8,15H,2-3,9H2,1H3;4-8,12H,2-3,9-10H2,1H3
InChIKeyGHNIKKCMESTPQO-UHFFFAOYSA-N
XLogP3.79
TPSA120.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.66
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide?
The IUPAC name of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide (CID 69345365) is 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide.
What is the SMILES notation for 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide?
The canonical SMILES for 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide is CCCCN1C(=O)C(O)=C(c2ccccc2)S1(=O)=O.CCCCNS(=O)(=O)Cc1ccccc1.
What is the InChIKey of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide?
The InChIKey is GHNIKKCMESTPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S.C11H17NO2S/c1-2-3-9-14-13(16)11(15)12(19(14,17)18)10-7-5-4-6-8-10;1-2-3-9-12-15(13,14)10-11-7-5-4-6-8-11/h4-8,15H,2-3,9H2,1H3;4-8,12H,2-3,9-10H2,1H3.
What are the key properties of 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide?
2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide has a molecular weight of 508.66 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-hydroxy-1,1-dioxo-5-phenyl-1,2-thiazol-3-one;N-butyl-1-phenylmethanesulfonamide is sourced from PubChem (CID 69345365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).