2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide

C19H18N2O4S — CID 110400004

IUPAC2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NC1CCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H18N2O4S/c20-12-14-4-1-2-7-19(14)26(22,23)21-16-6-3-5-13-10-17-18(11-15(13)16)25-9-8-24-17/h1-2,4,7,10-11,16,21H,3,5-6,8-9H2
InChIKeyAAXINLLLCUKOFH-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.69
Rot. Bonds3

About 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide

2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide (PubChem CID 110400004) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide
PubChem CID110400004
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)NC1CCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C19H18N2O4S/c20-12-14-4-1-2-7-19(14)26(22,23)21-16-6-3-5-13-10-17-18(11-15(13)16)25-9-8-24-17/h1-2,4,7,10-11,16,21H,3,5-6,8-9H2
InChIKeyAAXINLLLCUKOFH-UHFFFAOYSA-N
XLogP2.69
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide?
The IUPAC name of 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide (CID 110400004) is 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide?
The canonical SMILES for 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)NC1CCCc2cc3c(cc21)OCCO3.
What is the InChIKey of 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide?
The InChIKey is AAXINLLLCUKOFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c20-12-14-4-1-2-7-19(14)26(22,23)21-16-6-3-5-13-10-17-18(11-15(13)16)25-9-8-24-17/h1-2,4,7,10-11,16,21H,3,5-6,8-9H2.
What are the key properties of 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide?
2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide has a molecular weight of 370.43 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)benzenesulfonamide is sourced from PubChem (CID 110400004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).