1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide

C22H26N2O7S — CID 24620073

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C22H26N2O7S/c1-3-29-18-8-6-15(13-20(18)28-2)23-22(25)17-5-4-10-24(17)32(26,27)16-7-9-19-21(14-16)31-12-11-30-19/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,23,25)
InChIKeyQXLRRMFTWFENHQ-UHFFFAOYSA-N
MW462.52 g/mol
LogP2.66
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 24620073) has the molecular formula C22H26N2O7S and a molecular weight of 462.52 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID24620073
Molecular FormulaC22H26N2O7S
Molecular Weight462.52 g/mol
Exact Mass462.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC
InChIInChI=1S/C22H26N2O7S/c1-3-29-18-8-6-15(13-20(18)28-2)23-22(25)17-5-4-10-24(17)32(26,27)16-7-9-19-21(14-16)31-12-11-30-19/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,23,25)
InChIKeyQXLRRMFTWFENHQ-UHFFFAOYSA-N
XLogP2.66
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.52
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984
1-(benzenesulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 46586257
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 2440835
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)sulfonylpyrrolidine-2-carboxamide
CID 18846716
methyl 4-[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)pyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
CID 93065157
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pyrrolidine-2-carboxamide
CID 75412759

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide (CID 24620073) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide is CCOc1ccc(NC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1OC.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is QXLRRMFTWFENHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O7S/c1-3-29-18-8-6-15(13-20(18)28-2)23-22(25)17-5-4-10-24(17)32(26,27)16-7-9-19-21(14-16)31-12-11-30-19/h6-9,13-14,17H,3-5,10-12H2,1-2H3,(H,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 462.52 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethoxy-3-methoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24620073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).