3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide

C12H14N2O4S2 — CID 47023234

IUPAC3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H14N2O4S2/c13-7-10-2-1-3-12(6-10)20(17,18)14-8-11-4-5-19(15,16)9-11/h1-3,6,11,14H,4-5,8-9H2
InChIKeyLESOUCALTKQFQX-UHFFFAOYSA-N
MW314.39 g/mol
LogP0.27
Rot. Bonds4

About 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide

3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide (PubChem CID 47023234) has the molecular formula C12H14N2O4S2 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
PubChem CID47023234
Molecular FormulaC12H14N2O4S2
Molecular Weight314.39 g/mol
Exact Mass314.04
IUPAC Name3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
SMILESN#Cc1cccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C12H14N2O4S2/c13-7-10-2-1-3-12(6-10)20(17,18)14-8-11-4-5-19(15,16)9-11/h1-3,6,11,14H,4-5,8-9H2
InChIKeyLESOUCALTKQFQX-UHFFFAOYSA-N
XLogP0.27
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-(cycloheptylmethyl)benzenesulfonamide
CID 3671266
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403
3-[(1,1-dioxothiolan-3-yl)methylsulfamoyl]-N-[2-(methylamino)ethyl]benzamide
CID 74243722
N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]-2,3-dihydro-1H-indene-5-sulfonamide
CID 94008867
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]-3-cyanobenzenesulfonamide
CID 129393228
3-cyano-N-(3,4-dihydro-2H-chromen-3-ylmethyl)benzenesulfonamide
CID 51238144
3-cyano-N-[(2,2-dimethylcyclopropyl)methyl]benzenesulfonamide
CID 103659810
1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 60734497
N-[(1,1-dioxothiolan-3-yl)methyl]-4-(methylaminomethyl)benzenesulfonamide
CID 62133818
3-cyano-N-(oxan-2-ylmethyl)benzenesulfonamide
CID 47406410
3-cyano-N-[(3S)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzenesulfonamide
CID 129368139
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide (CID 47023234) is 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide is N#Cc1cccc(S(=O)(=O)NCC2CCS(=O)(=O)C2)c1.
What is the InChIKey of 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
The InChIKey is LESOUCALTKQFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4S2/c13-7-10-2-1-3-12(6-10)20(17,18)14-8-11-4-5-19(15,16)9-11/h1-3,6,11,14H,4-5,8-9H2.
What are the key properties of 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide?
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide has a molecular weight of 314.39 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 47023234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).