1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide

C13H16N2O4S2 — CID 60734497

IUPAC1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
SMILESN#Cc1ccccc1CS(=O)(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S2/c14-7-12-3-1-2-4-13(12)10-21(18,19)15-8-11-5-6-20(16,17)9-11/h1-4,11,15H,5-6,8-10H2
InChIKeyJHGLYTJUKFGQIN-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.41
Rot. Bonds5

About 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide

1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide (PubChem CID 60734497) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide.

Molecular Properties

Compound Name1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
PubChem CID60734497
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
SMILESN#Cc1ccccc1CS(=O)(=O)NCC1CCS(=O)(=O)C1
InChIInChI=1S/C13H16N2O4S2/c14-7-12-3-1-2-4-13(12)10-21(18,19)15-8-11-5-6-20(16,17)9-11/h1-4,11,15H,5-6,8-10H2
InChIKeyJHGLYTJUKFGQIN-UHFFFAOYSA-N
XLogP0.41
TPSA104.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-chlorophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide
CID 110722896
1-(2-cyanophenyl)-N-(1,1-dioxothian-3-yl)methanesulfonamide
CID 63922361
1-(2-cyanophenyl)-N-[(2-hydroxycyclohexyl)methyl]methanesulfonamide
CID 64912022
3-cyano-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 47023234
1-(2-cyanophenyl)-N-(2-cyclopentylethyl)methanesulfonamide
CID 60733971
N-(2-bicyclo[2.2.1]heptanylmethyl)-1-(2-cyanophenyl)methanesulfonamide
CID 63683358
3-[(2-cyanophenyl)methoxy]-N-[(1,1-dioxothiolan-3-yl)methyl]benzamide
CID 60571650
1-(2-chlorophenyl)-N-[3-(1,1-dioxothiolan-3-yl)propyl]methanesulfonamide
CID 110603018
1-(2-cyanophenyl)-N-[2-[(2S)-pyrrolidin-2-yl]ethyl]methanesulfonamide
CID 104972605
3-[(1,1-dioxothiolan-3-yl)methylamino]-2-nitrobenzonitrile
CID 104717722
2-[(2-cyanophenyl)methyl-(1,1-dioxothiolan-3-yl)amino]acetic acid
CID 60838541
1-(1,1-dioxothiolan-3-yl)-N-[(2-fluorophenyl)methyl]methanamine
CID 60733465

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide?
The IUPAC name of 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide (CID 60734497) is 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide.
What is the SMILES notation for 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide?
The canonical SMILES for 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide is N#Cc1ccccc1CS(=O)(=O)NCC1CCS(=O)(=O)C1.
What is the InChIKey of 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide?
The InChIKey is JHGLYTJUKFGQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c14-7-12-3-1-2-4-13(12)10-21(18,19)15-8-11-5-6-20(16,17)9-11/h1-4,11,15H,5-6,8-10H2.
What are the key properties of 1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide?
1-(2-cyanophenyl)-N-[(1,1-dioxothiolan-3-yl)methyl]methanesulfonamide has a molecular weight of 328.42 g/mol, XLogP of 0.41, 5 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-dioxothiolan-3-yl)methyl]methanesulfonamide is sourced from PubChem (CID 60734497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).