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

C22H26N2O6S — CID 24619724

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H26N2O6S/c1-28-17-6-4-16(5-7-17)10-11-23-22(25)19-3-2-12-24(19)31(26,27)18-8-9-20-21(15-18)30-14-13-29-20/h4-9,15,19H,2-3,10-14H2,1H3,(H,23,25)
InChIKeyNQLMAUCCNMILJE-UHFFFAOYSA-N
MW446.53 g/mol
LogP1.98
Rot. Bonds7

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 24619724) has the molecular formula C22H26N2O6S and a molecular weight of 446.53 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
PubChem CID24619724
Molecular FormulaC22H26N2O6S
Molecular Weight446.53 g/mol
Exact Mass446.15
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C22H26N2O6S/c1-28-17-6-4-16(5-7-17)10-11-23-22(25)19-3-2-12-24(19)31(26,27)18-8-9-20-21(15-18)30-14-13-29-20/h4-9,15,19H,2-3,10-14H2,1H3,(H,23,25)
InChIKeyNQLMAUCCNMILJE-UHFFFAOYSA-N
XLogP1.98
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.53
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
CID 43053567
1-(5-methoxy-2-methylphenyl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43888306
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
(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
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 24619892
(2R)-1-naphthalen-2-ylsulfonyl-N-(2-phenylethyl)pyrrolidine-2-carboxamide
CID 8779427
1-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24663628
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide (CID 24619724) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide is COc1ccc(CCNC(=O)C2CCCN2S(=O)(=O)c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is NQLMAUCCNMILJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O6S/c1-28-17-6-4-16(5-7-17)10-11-23-22(25)19-3-2-12-24(19)31(26,27)18-8-9-20-21(15-18)30-14-13-29-20/h4-9,15,19H,2-3,10-14H2,1H3,(H,23,25).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 446.53 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24619724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).