N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C21H24N2O5S — CID 20944912

IUPACN-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCC(C(=O)N1CCCC1)O2
InChIInChI=1S/C21H24N2O5S/c1-22(14-16-7-3-2-4-8-16)29(25,26)17-9-10-18-19(13-17)27-15-20(28-18)21(24)23-11-5-6-12-23/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3
InChIKeyLICZWOFCKYJVJO-UHFFFAOYSA-N
MW416.50 g/mol
LogP2.27
Rot. Bonds5

About N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 20944912) has the molecular formula C21H24N2O5S and a molecular weight of 416.50 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID20944912
Molecular FormulaC21H24N2O5S
Molecular Weight416.50 g/mol
Exact Mass416.14
IUPAC NameN-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCC(C(=O)N1CCCC1)O2
InChIInChI=1S/C21H24N2O5S/c1-22(14-16-7-3-2-4-8-16)29(25,26)17-9-10-18-19(13-17)27-15-20(28-18)21(24)23-11-5-6-12-23/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3
InChIKeyLICZWOFCKYJVJO-UHFFFAOYSA-N
XLogP2.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 20944912) is N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(Cc1ccccc1)S(=O)(=O)c1ccc2c(c1)OCC(C(=O)N1CCCC1)O2.
What is the InChIKey of N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LICZWOFCKYJVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5S/c1-22(14-16-7-3-2-4-8-16)29(25,26)17-9-10-18-19(13-17)27-15-20(28-18)21(24)23-11-5-6-12-23/h2-4,7-10,13,20H,5-6,11-12,14-15H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 416.50 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(pyrrolidine-1-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 20944912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).