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

C20H23NO4S — CID 110399987

IUPACN-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)NC1CCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C20H23NO4S/c1-14-5-2-3-6-16(14)13-26(22,23)21-18-8-4-7-15-11-19-20(12-17(15)18)25-10-9-24-19/h2-3,5-6,11-12,18,21H,4,7-10,13H2,1H3
InChIKeyLKNLYAVFPRGFHO-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.26
Rot. Bonds4

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

N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide (PubChem CID 110399987) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide
PubChem CID110399987
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC NameN-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide
SMILESCc1ccccc1CS(=O)(=O)NC1CCCc2cc3c(cc21)OCCO3
InChIInChI=1S/C20H23NO4S/c1-14-5-2-3-6-16(14)13-26(22,23)21-18-8-4-7-15-11-19-20(12-17(15)18)25-10-9-24-19/h2-3,5-6,11-12,18,21H,4,7-10,13H2,1H3
InChIKeyLKNLYAVFPRGFHO-UHFFFAOYSA-N
XLogP3.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide?
The IUPAC name of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide (CID 110399987) is N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide is Cc1ccccc1CS(=O)(=O)NC1CCCc2cc3c(cc21)OCCO3.
What is the InChIKey of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide?
The InChIKey is LKNLYAVFPRGFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14-5-2-3-6-16(14)13-26(22,23)21-18-8-4-7-15-11-19-20(12-17(15)18)25-10-9-24-19/h2-3,5-6,11-12,18,21H,4,7-10,13H2,1H3.
What are the key properties of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide?
N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide has a molecular weight of 373.47 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(2-methylphenyl)methanesulfonamide is sourced from PubChem (CID 110399987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).