2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide

C13H14N2O4S2 — CID 42558680

IUPAC2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)N[C@H]3CCSC3=O)ccc2N1
InChIInChI=1S/C13H14N2O4S2/c16-12-4-1-8-7-9(2-3-10(8)14-12)21(18,19)15-11-5-6-20-13(11)17/h2-3,7,11,15H,1,4-6H2,(H,14,16)/t11-/m0/s1
InChIKeyYQEDSBARQCLUGV-NSHDSACASA-N
MW326.40 g/mol
LogP0.88
Rot. Bonds3

About 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide

2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide (PubChem CID 42558680) has the molecular formula C13H14N2O4S2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide.

Molecular Properties

Compound Name2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide
PubChem CID42558680
Molecular FormulaC13H14N2O4S2
Molecular Weight326.40 g/mol
Exact Mass326.04
IUPAC Name2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide
SMILESO=C1CCc2cc(S(=O)(=O)N[C@H]3CCSC3=O)ccc2N1
InChIInChI=1S/C13H14N2O4S2/c16-12-4-1-8-7-9(2-3-10(8)14-12)21(18,19)15-11-5-6-20-13(11)17/h2-3,7,11,15H,1,4-6H2,(H,14,16)/t11-/m0/s1
InChIKeyYQEDSBARQCLUGV-NSHDSACASA-N
XLogP0.88
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzenesulfonamide
CID 6927432
N-cyclooctyl-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-sulfonamide
CID 20927826
N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide;hydrochloride
CID 154907865
1-acetyl-N-[(3S)-2-oxothiolan-3-yl]-2,3-dihydroindole-5-sulfonamide
CID 40830688
N-(2-cyclobutylpyrimidin-5-yl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 154876444
N-(2-hydroxyethyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 96667560
3-methyl-2-oxo-N-(2-oxothiolan-3-yl)-1,3-benzoxazole-5-sulfonamide
CID 5312165
N-(4-chlorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 3647907
N-[(2S)-butan-2-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 41098440
4-oxo-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3,5-dihydro-2H-1,5-benzothiazepine-7-sulfonamide
CID 20927745
N-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 24604890
N-(2-fluorophenyl)-2-oxo-3,4-dihydro-1H-quinoline-6-sulfonamide
CID 7601955

Frequently Asked Questions

What is the IUPAC name of 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The IUPAC name of 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide (CID 42558680) is 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide.
What is the SMILES notation for 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The canonical SMILES for 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide is O=C1CCc2cc(S(=O)(=O)N[C@H]3CCSC3=O)ccc2N1.
What is the InChIKey of 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
The InChIKey is YQEDSBARQCLUGV-NSHDSACASA-N. The full InChI is InChI=1S/C13H14N2O4S2/c16-12-4-1-8-7-9(2-3-10(8)14-12)21(18,19)15-11-5-6-20-13(11)17/h2-3,7,11,15H,1,4-6H2,(H,14,16)/t11-/m0/s1.
What are the key properties of 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide?
2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide has a molecular weight of 326.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-N-[(3S)-2-oxothiolan-3-yl]-3,4-dihydro-1H-quinoline-6-sulfonamide is sourced from PubChem (CID 42558680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).