N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C26H26N2O5S — CID 24688228

IUPACN-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCCC1Cc1ccccc1
InChIInChI=1S/C26H26N2O5S/c29-26(28-13-5-10-22(28)16-19-6-2-1-3-7-19)20-8-4-9-21(17-20)27-34(30,31)23-11-12-24-25(18-23)33-15-14-32-24/h1-4,6-9,11-12,17-18,22,27H,5,10,13-16H2
InChIKeyLHYMNVSEBGBEBQ-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.11
Rot. Bonds6

About N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 24688228) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID24688228
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC NameN-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCCC1Cc1ccccc1
InChIInChI=1S/C26H26N2O5S/c29-26(28-13-5-10-22(28)16-19-6-2-1-3-7-19)20-8-4-9-21(17-20)27-34(30,31)23-11-12-24-25(18-23)33-15-14-32-24/h1-4,6-9,11-12,17-18,22,27H,5,10,13-16H2
InChIKeyLHYMNVSEBGBEBQ-UHFFFAOYSA-N
XLogP4.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzodioxol-5-yl-[(2S)-2-benzylpyrrolidin-1-yl]methanone
CID 32822886
N-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55349862
N-[4-[(2R)-2-benzylpyrrolidine-1-carbonyl]phenyl]-4-methyl-3-nitrobenzenesulfonamide
CID 25390882
2,3-dihydro-1,4-benzodioxin-6-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 79028312
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 61410964
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)benzene-1,3-dicarboxylic acid
CID 1083525
N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41080426
(2-benzylpyrrolidin-1-yl)-(4-morpholin-4-ylsulfonylphenyl)methanone
CID 24627934
N-[4-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 25350840
[(2S)-2-benzylpiperidin-1-yl]-phenylmethanone
CID 155929798
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(2-phenylsulfanylethyl)benzamide
CID 24549461
1-[3-(benzenesulfonamido)benzoyl]-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 50815971

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 24688228) is N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=C(c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1)N1CCCC1Cc1ccccc1.
What is the InChIKey of N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is LHYMNVSEBGBEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c29-26(28-13-5-10-22(28)16-19-6-2-1-3-7-19)20-8-4-9-21(17-20)27-34(30,31)23-11-12-24-25(18-23)33-15-14-32-24/h1-4,6-9,11-12,17-18,22,27H,5,10,13-16H2.
What are the key properties of N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 478.57 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-benzylpyrrolidine-1-carbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 24688228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).