5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide

C15H15ClN2O3S — CID 96547534

IUPAC5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide
SMILESO=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C15H15ClN2O3S/c16-13-6-5-12(14-11(13)4-1-7-17-14)15(19)18-10-3-2-8-22(20,21)9-10/h1,4-7,10H,2-3,8-9H2,(H,18,19)/t10-/m0/s1
InChIKeyCNRWDNJHOWRHMM-JTQLQIEISA-N
MW338.82 g/mol
LogP2.20
Rot. Bonds2

About 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide

5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide (PubChem CID 96547534) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide
PubChem CID96547534
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide
SMILESO=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(Cl)c2cccnc12
InChIInChI=1S/C15H15ClN2O3S/c16-13-6-5-12(14-11(13)4-1-7-17-14)15(19)18-10-3-2-8-22(20,21)9-10/h1,4-7,10H,2-3,8-9H2,(H,18,19)/t10-/m0/s1
InChIKeyCNRWDNJHOWRHMM-JTQLQIEISA-N
XLogP2.20
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-N-cyclohexylquinoline-8-carboxamide
CID 37248042
N-(8-azabicyclo[3.2.1]octan-3-yl)-5-chloroquinoline-8-carboxamide;dihydrochloride
CID 119458232
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
N-(1,1-dioxothiolan-3-yl)benzo[f]quinoline-5-carboxamide
CID 71895819
N-(1,1-dioxothian-3-yl)-2-(methylamino)pyridine-3-carboxamide
CID 63918472
5-chloro-N-(1,1-dioxothian-3-yl)-2-(methylamino)benzamide
CID 63917316
2,5-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7259782
5-chloro-N-(2-piperidin-3-ylethyl)quinoline-8-carboxamide
CID 119558118
2,4-dichloro-N-(1,1-dioxothiolan-3-yl)benzamide
CID 3126628
2,4-dichloro-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7090741
1-(5-chloroquinolin-8-yl)-3-cyclopentylurea
CID 47201915
N-(1,1-dioxothian-3-yl)-2-hydroxy-4-methylbenzamide
CID 63921974

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide?
The IUPAC name of 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide (CID 96547534) is 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide.
What is the SMILES notation for 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide?
The canonical SMILES for 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide is O=C(N[C@H]1CCCS(=O)(=O)C1)c1ccc(Cl)c2cccnc12.
What is the InChIKey of 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide?
The InChIKey is CNRWDNJHOWRHMM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-13-6-5-12(14-11(13)4-1-7-17-14)15(19)18-10-3-2-8-22(20,21)9-10/h1,4-7,10H,2-3,8-9H2,(H,18,19)/t10-/m0/s1.
What are the key properties of 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide?
5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide has a molecular weight of 338.82 g/mol, XLogP of 2.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(3S)-1,1-dioxothian-3-yl]quinoline-8-carboxamide is sourced from PubChem (CID 96547534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).