N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide

C16H16N2O3S2 — CID 94796018

IUPACN-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Sc2ccccn2)cc1
InChIInChI=1S/C16H16N2O3S2/c19-16(18-13-8-10-23(20,21)11-13)12-4-6-14(7-5-12)22-15-3-1-2-9-17-15/h1-7,9,13H,8,10-11H2,(H,18,19)/t13-/m0/s1
InChIKeyFMSZVWNAVKLHKQ-ZDUSSCGKSA-N
MW348.45 g/mol
LogP2.15
Rot. Bonds4

About N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide

N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide (PubChem CID 94796018) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide
PubChem CID94796018
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC NameN-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide
SMILESO=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Sc2ccccn2)cc1
InChIInChI=1S/C16H16N2O3S2/c19-16(18-13-8-10-23(20,21)11-13)12-4-6-14(7-5-12)22-15-3-1-2-9-17-15/h1-7,9,13H,8,10-11H2,(H,18,19)/t13-/m0/s1
InChIKeyFMSZVWNAVKLHKQ-ZDUSSCGKSA-N
XLogP2.15
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 40634625
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(2-oxo-2-phenylacetyl)benzamide
CID 7346492
4-bromo-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7083020
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyrimidin-2-ylsulfanylpyridine-2-carboxamide
CID 95741077
N-(1,1-dioxothiolan-3-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 18137645
N-(1,1-dioxothiolan-3-yl)-4-(trifluoromethyl)benzamide
CID 17475086
4-N-(1,1-dioxothiolan-3-yl)-1-N-[(2-fluorophenyl)methyl]benzene-1,4-dicarboxamide
CID 109047168
2-chloro-N-[(3S)-1,1-dioxothiolan-3-yl]pyridine-3-carboxamide
CID 6595863
4-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzamide
CID 7123831
4-cyano-N-[(3R)-1,1-dioxothiolan-3-yl]benzamide
CID 7123830
N-(1,1-dioxothian-3-yl)-4-hydroxybenzamide
CID 63921781
N-[(3S)-1,1-dioxothiolan-3-yl]-4-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzamide
CID 27710930

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide?
The IUPAC name of N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide (CID 94796018) is N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide?
The canonical SMILES for N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide is O=C(N[C@H]1CCS(=O)(=O)C1)c1ccc(Sc2ccccn2)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide?
The InChIKey is FMSZVWNAVKLHKQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c19-16(18-13-8-10-23(20,21)11-13)12-4-6-14(7-5-12)22-15-3-1-2-9-17-15/h1-7,9,13H,8,10-11H2,(H,18,19)/t13-/m0/s1.
What are the key properties of N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide?
N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide has a molecular weight of 348.45 g/mol, XLogP of 2.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxothiolan-3-yl]-4-pyridin-2-ylsulfanylbenzamide is sourced from PubChem (CID 94796018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).