N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

C20H24N2O6S2 — CID 1168331

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-21(14-16-15-27-19-6-2-3-7-20(19)28-16)29(23,24)17-8-10-18(11-9-17)30(25,26)22-12-4-5-13-22/h2-3,6-11,16H,4-5,12-15H2,1H3/t16-/m0/s1
InChIKeyQYAMHSJDYVDCKE-INIZCTEOSA-N
MW452.55 g/mol
LogP1.93
Rot. Bonds6

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (PubChem CID 1168331) has the molecular formula C20H24N2O6S2 and a molecular weight of 452.55 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
PubChem CID1168331
Molecular FormulaC20H24N2O6S2
Molecular Weight452.55 g/mol
Exact Mass452.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
SMILESCN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C20H24N2O6S2/c1-21(14-16-15-27-19-6-2-3-7-20(19)28-16)29(23,24)17-8-10-18(11-9-17)30(25,26)22-12-4-5-13-22/h2-3,6-11,16H,4-5,12-15H2,1H3/t16-/m0/s1
InChIKeyQYAMHSJDYVDCKE-INIZCTEOSA-N
XLogP1.93
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide
CID 1168332
2-[(4-bromophenyl)sulfonyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylacetamide
CID 55684847
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N,5-dimethyl-4-pyrrolidin-1-ylsulfonylfuran-2-carboxamide
CID 51955252
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 31978663
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 25406193
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]acetic acid
CID 43362091
(3R)-1-(benzenesulfonyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 38835309
(3S)-1-(4-chlorophenyl)sulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]piperidine-3-carboxamide
CID 51708846
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55341023
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 133250892
N,N-dimethyl-4-piperidin-1-ylsulfonylbenzenesulfonamide
CID 859979
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)sulfamoyl]propanoic acid
CID 61455060

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide (CID 1168331) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is CN(C[C@H]1COc2ccccc2O1)S(=O)(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
The InChIKey is QYAMHSJDYVDCKE-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24N2O6S2/c1-21(14-16-15-27-19-6-2-3-7-20(19)28-16)29(23,24)17-8-10-18(11-9-17)30(25,26)22-12-4-5-13-22/h2-3,6-11,16H,4-5,12-15H2,1H3/t16-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide has a molecular weight of 452.55 g/mol, XLogP of 1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzenesulfonamide is sourced from PubChem (CID 1168331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).