2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide

C12H17NO5S2 — CID 126823202

IUPAC2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H17NO5S2/c1-2-9-5-3-4-6-12(9)20(17,18)13-10-7-19(15,16)8-11(10)14/h3-6,10-11,13-14H,2,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyQUEOPRWDTAHBBU-GHMZBOCLSA-N
MW319.40 g/mol
LogP-0.31
Rot. Bonds4

About 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide

2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide (PubChem CID 126823202) has the molecular formula C12H17NO5S2 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide
PubChem CID126823202
Molecular FormulaC12H17NO5S2
Molecular Weight319.40 g/mol
Exact Mass319.05
IUPAC Name2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide
SMILESCCc1ccccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O
InChIInChI=1S/C12H17NO5S2/c1-2-9-5-3-4-6-12(9)20(17,18)13-10-7-19(15,16)8-11(10)14/h3-6,10-11,13-14H,2,7-8H2,1H3/t10-,11-/m1/s1
InChIKeyQUEOPRWDTAHBBU-GHMZBOCLSA-N
XLogP-0.31
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The IUPAC name of 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide (CID 126823202) is 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide.
What is the SMILES notation for 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The canonical SMILES for 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide is CCc1ccccc1S(=O)(=O)N[C@@H]1CS(=O)(=O)C[C@H]1O.
What is the InChIKey of 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide?
The InChIKey is QUEOPRWDTAHBBU-GHMZBOCLSA-N. The full InChI is InChI=1S/C12H17NO5S2/c1-2-9-5-3-4-6-12(9)20(17,18)13-10-7-19(15,16)8-11(10)14/h3-6,10-11,13-14H,2,7-8H2,1H3/t10-,11-/m1/s1.
What are the key properties of 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide?
2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide has a molecular weight of 319.40 g/mol, XLogP of -0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]benzenesulfonamide is sourced from PubChem (CID 126823202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).