1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide

C13H16N2O4S2 — CID 63922361

IUPAC1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide
SMILESN#Cc1ccccc1CS(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S2/c14-8-11-4-1-2-5-12(11)9-21(18,19)15-13-6-3-7-20(16,17)10-13/h1-2,4-5,13,15H,3,6-7,9-10H2
InChIKeyHUXLNBNBYBNOJQ-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.55
Rot. Bonds4

About 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide

1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide (PubChem CID 63922361) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide
PubChem CID63922361
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide
SMILESN#Cc1ccccc1CS(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S2/c14-8-11-4-1-2-5-12(11)9-21(18,19)15-13-6-3-7-20(16,17)10-13/h1-2,4-5,13,15H,3,6-7,9-10H2
InChIKeyHUXLNBNBYBNOJQ-UHFFFAOYSA-N
XLogP0.55
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 60734497
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
N-[(1R,2R)-2-aminocyclohexyl]-1-(2-cyanophenyl)methanesulfonamide
CID 93453368
1-(2-cyanophenyl)-N-(3-ethoxycyclobutyl)methanesulfonamide
CID 102609515
1-(2-cyanophenyl)-N-(2-cyclopentylethyl)methanesulfonamide
CID 60733971
1-(2-cyanophenyl)-N-(2,4-dimethylcyclohexyl)methanesulfonamide
CID 63997155
1-(2-cyanophenyl)-N-(7-oxabicyclo[2.2.1]heptan-2-yl)methanesulfonamide
CID 80720289
1-(2-cyanophenyl)-N-[(1-ethylcyclopentyl)methyl]methanesulfonamide
CID 103830233
1-(2-cyanophenyl)-N-[(2-hydroxycyclohexyl)methyl]methanesulfonamide
CID 64912022
1-(2-cyanophenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972605
tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629903
N-(1,1-dioxothian-3-yl)-2-hydrazinylbenzenesulfonamide
CID 63923756

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide?
The IUPAC name of 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide (CID 63922361) is 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide.
What is the SMILES notation for 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide?
The canonical SMILES for 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide is N#Cc1ccccc1CS(=O)(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide?
The InChIKey is HUXLNBNBYBNOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c14-8-11-4-1-2-5-12(11)9-21(18,19)15-13-6-3-7-20(16,17)10-13/h1-2,4-5,13,15H,3,6-7,9-10H2.
What are the key properties of 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide?
1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 0.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide is sourced from PubChem (CID 63922361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).