N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide

C17H15NO5S2 — CID 3236614

IUPACN-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
SMILESCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO5S2/c1-2-6-16(19)18(25(21,22)13-7-4-3-5-8-13)12-9-10-14-15(11-12)24-17(20)23-14/h3-5,7-11H,2,6H2,1H3
InChIKeyARIVHLIVSGVLHW-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.38
Rot. Bonds5

About N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide

N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide (PubChem CID 3236614) has the molecular formula C17H15NO5S2 and a molecular weight of 377.44 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
PubChem CID3236614
Molecular FormulaC17H15NO5S2
Molecular Weight377.44 g/mol
Exact Mass377.04
IUPAC NameN-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
SMILESCCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C17H15NO5S2/c1-2-6-16(19)18(25(21,22)13-7-4-3-5-8-13)12-9-10-14-15(11-12)24-17(20)23-14/h3-5,7-11H,2,6H2,1H3
InChIKeyARIVHLIVSGVLHW-UHFFFAOYSA-N
XLogP3.38
TPSA84.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
The IUPAC name of N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide (CID 3236614) is N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide is CCCC(=O)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
The InChIKey is ARIVHLIVSGVLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S2/c1-2-6-16(19)18(25(21,22)13-7-4-3-5-8-13)12-9-10-14-15(11-12)24-17(20)23-14/h3-5,7-11H,2,6H2,1H3.
What are the key properties of N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide?
N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide has a molecular weight of 377.44 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide is sourced from PubChem (CID 3236614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).