3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide

C14H16N2O4S2 — CID 129368139

IUPAC3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O4S2/c1-2-7-16(13-6-8-21(17,18)11-13)22(19,20)14-5-3-4-12(9-14)10-15/h2-5,9,13H,1,6-8,11H2/t13-/m0/s1
InChIKeyIPCGROAGZCFGNA-ZDUSSCGKSA-N
MW340.43 g/mol
LogP0.92
Rot. Bonds5

About 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide

3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide (PubChem CID 129368139) has the molecular formula C14H16N2O4S2 and a molecular weight of 340.43 g/mol. Its IUPAC name is 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
PubChem CID129368139
Molecular FormulaC14H16N2O4S2
Molecular Weight340.43 g/mol
Exact Mass340.06
IUPAC Name3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
SMILESC=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1
InChIInChI=1S/C14H16N2O4S2/c1-2-7-16(13-6-8-21(17,18)11-13)22(19,20)14-5-3-4-12(9-14)10-15/h2-5,9,13H,1,6-8,11H2/t13-/m0/s1
InChIKeyIPCGROAGZCFGNA-ZDUSSCGKSA-N
XLogP0.92
TPSA95.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.43
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 129370560
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234
N-[[4-[[(3R)-1,1-dioxothiolan-3-yl]-prop-2-enylsulfamoyl]phenyl]methyl]acetamide
CID 129488517
3-cyano-N-cyclopentyl-N-(2-methylpropyl)benzenesulfonamide
CID 78982763
4-cyano-N-cyclopropyl-3-methyl-N-prop-2-enylbenzenesulfonamide
CID 106833564
N-(azetidin-3-yl)-3-cyano-N-ethylbenzenesulfonamide
CID 66183415
3-cyano-N-cyclopentyl-N-methylbenzenesulfonamide
CID 18121874
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228
N-(1,1-dioxothiolan-3-yl)-N-(2-methylpropyl)-3-(trifluoromethyl)benzenesulfonamide
CID 42999407
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
(3R)-N-[2-(3-chlorophenoxy)ethyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 97085930
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide?
The IUPAC name of 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide (CID 129368139) is 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide is C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1.
What is the InChIKey of 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide?
The InChIKey is IPCGROAGZCFGNA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H16N2O4S2/c1-2-7-16(13-6-8-21(17,18)11-13)22(19,20)14-5-3-4-12(9-14)10-15/h2-5,9,13H,1,6-8,11H2/t13-/m0/s1.
What are the key properties of 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide?
3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide has a molecular weight of 340.43 g/mol, XLogP of 0.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide is sourced from PubChem (CID 129368139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).