1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide

C13H16N2O4S2 — CID 43615313

IUPAC1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide
SMILESN#Cc1ccc(CS(=O)(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16N2O4S2/c14-9-11-1-3-12(4-2-11)10-21(18,19)15-13-5-7-20(16,17)8-6-13/h1-4,13,15H,5-8,10H2
InChIKeyZWBNGDINKXDUHT-UHFFFAOYSA-N
MW328.42 g/mol
LogP0.55
Rot. Bonds4

About 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide

1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide (PubChem CID 43615313) has the molecular formula C13H16N2O4S2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide
PubChem CID43615313
Molecular FormulaC13H16N2O4S2
Molecular Weight328.42 g/mol
Exact Mass328.06
IUPAC Name1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide
SMILESN#Cc1ccc(CS(=O)(=O)NC2CCS(=O)(=O)CC2)cc1
InChIInChI=1S/C13H16N2O4S2/c14-9-11-1-3-12(4-2-11)10-21(18,19)15-13-5-7-20(16,17)8-6-13/h1-4,13,15H,5-8,10H2
InChIKeyZWBNGDINKXDUHT-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-(4-cyanophenyl)-N-[4-(methylamino)cyclohexyl]methanesulfonamide
CID 79117976
3-[(4-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylic acid
CID 66031561
1-(4-cyanophenyl)-N-[2-(cyclopropylamino)ethyl]methanesulfonamide
CID 62664800
N-(2-bromocyclohexyl)-1-(4-cyanophenyl)methanesulfonamide
CID 106441026
1-bromo-N-(1,1-dioxothian-4-yl)methanesulfonamide
CID 83084232
N-(1,1-dioxothian-4-yl)ethanesulfonamide
CID 64586482
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(3-cyanophenyl)methanesulfonamide;hydrochloride
CID 119967873
5-cyano-N-(1,1-dioxothian-4-yl)thiophene-2-sulfonamide
CID 106267400
4-[[(1,1-dioxothian-3-yl)amino]methyl]benzonitrile
CID 63924600
1-(4-cyanophenyl)-N-[(2-methylcyclopentyl)methyl]methanesulfonamide
CID 107418691
1-(4-cyanophenyl)-N-(cyclohex-3-en-1-ylmethyl)methanesulfonamide
CID 107857409
N-but-3-enyl-1-(4-cyanophenyl)methanesulfonamide
CID 113465544

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The IUPAC name of 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide (CID 43615313) is 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide.
What is the SMILES notation for 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The canonical SMILES for 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide is N#Cc1ccc(CS(=O)(=O)NC2CCS(=O)(=O)CC2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide?
The InChIKey is ZWBNGDINKXDUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S2/c14-9-11-1-3-12(4-2-11)10-21(18,19)15-13-5-7-20(16,17)8-6-13/h1-4,13,15H,5-8,10H2.
What are the key properties of 1-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide?
1-(4-cyanophenyl)-N-(1,1-dioxothian-4-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-(4-cyanophenyl)-N-(1,1-dioxothian-4-yl)methanesulfonamide is sourced from PubChem (CID 43615313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).