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

C20H23NO4S — CID 110399988

IUPACN-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NC2CCCc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C20H23NO4S/c1-14-4-2-5-15(10-14)13-26(22,23)21-18-7-3-6-16-11-19-20(12-17(16)18)25-9-8-24-19/h2,4-5,10-12,18,21H,3,6-9,13H2,1H3
InChIKeyXYTFRXHJNAABTR-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-(3-methylphenyl)methanesulfonamide

N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide (PubChem CID 110399988) 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-(3-methylphenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide
PubChem CID110399988
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-(3-methylphenyl)methanesulfonamide
SMILESCc1cccc(CS(=O)(=O)NC2CCCc3cc4c(cc32)OCCO4)c1
InChIInChI=1S/C20H23NO4S/c1-14-4-2-5-15(10-14)13-26(22,23)21-18-7-3-6-16-11-19-20(12-17(16)18)25-9-8-24-19/h2,4-5,10-12,18,21H,3,6-9,13H2,1H3
InChIKeyXYTFRXHJNAABTR-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-(3-methylphenyl)methanesulfonamide?
The IUPAC name of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide (CID 110399988) is N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide.
What is the SMILES notation for N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide?
The canonical SMILES for N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide is Cc1cccc(CS(=O)(=O)NC2CCCc3cc4c(cc32)OCCO4)c1.
What is the InChIKey of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide?
The InChIKey is XYTFRXHJNAABTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-14-4-2-5-15(10-14)13-26(22,23)21-18-7-3-6-16-11-19-20(12-17(16)18)25-9-8-24-19/h2,4-5,10-12,18,21H,3,6-9,13H2,1H3.
What are the key properties of N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-methylphenyl)methanesulfonamide?
N-(2,3,6,7,8,9-hexahydrobenzo[g][1,4]benzodioxin-6-yl)-1-(3-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-(3-methylphenyl)methanesulfonamide is sourced from PubChem (CID 110399988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).