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

C21H32N2O5S — CID 43008366

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H32N2O5S/c1-3-5-7-16(4-2)15-22-21(24)18-8-6-11-23(18)29(25,26)17-9-10-19-20(14-17)28-13-12-27-19/h9-10,14,16,18H,3-8,11-13,15H2,1-2H3,(H,22,24)
InChIKeyMXJAJQQQWOQARW-UHFFFAOYSA-N
MW424.56 g/mol
LogP2.94
Rot. Bonds9

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

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide (PubChem CID 43008366) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
PubChem CID43008366
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
SMILESCCCCC(CC)CNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C21H32N2O5S/c1-3-5-7-16(4-2)15-22-21(24)18-8-6-11-23(18)29(25,26)17-9-10-19-20(14-17)28-13-12-27-19/h9-10,14,16,18H,3-8,11-13,15H2,1-2H3,(H,22,24)
InChIKeyMXJAJQQQWOQARW-UHFFFAOYSA-N
XLogP2.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
CID 43053567
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
N-[(2S)-2-ethylhexyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 35396653
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 24619892

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide (CID 43008366) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide is CCCCC(CC)CNC(=O)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide?
The InChIKey is MXJAJQQQWOQARW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-3-5-7-16(4-2)15-22-21(24)18-8-6-11-23(18)29(25,26)17-9-10-19-20(14-17)28-13-12-27-19/h9-10,14,16,18H,3-8,11-13,15H2,1-2H3,(H,22,24).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide has a molecular weight of 424.56 g/mol, XLogP of 2.94, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 43008366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).