1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide

C26H33N3O5S — CID 24619892

IUPAC1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H33N3O5S/c30-26(27-18-20-6-8-21(9-7-20)19-28-12-2-1-3-13-28)23-5-4-14-29(23)35(31,32)22-10-11-24-25(17-22)34-16-15-33-24/h6-11,17,23H,1-5,12-16,18-19H2,(H,27,30)
InChIKeyXNNNHJADCHPJPN-UHFFFAOYSA-N
MW499.63 g/mol
LogP2.91
Rot. Bonds7

About 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 24619892) has the molecular formula C26H33N3O5S and a molecular weight of 499.63 g/mol. Its IUPAC name is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID24619892
Molecular FormulaC26H33N3O5S
Molecular Weight499.63 g/mol
Exact Mass499.21
IUPAC Name1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccc(CN2CCCCC2)cc1)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C26H33N3O5S/c30-26(27-18-20-6-8-21(9-7-20)19-28-12-2-1-3-13-28)23-5-4-14-29(23)35(31,32)22-10-11-24-25(17-22)34-16-15-33-24/h6-11,17,23H,1-5,12-16,18-19H2,(H,27,30)
InChIKeyXNNNHJADCHPJPN-UHFFFAOYSA-N
XLogP2.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.63
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
(2S)-1-(benzenesulfonyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 30837274
(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-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
1-methylsulfonyl-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]piperidine-2-carboxamide
CID 134039566
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
CID 43053567
1-(4-chlorophenyl)sulfonyl-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 133190487

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 24619892) is 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1ccc(CN2CCCCC2)cc1)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is XNNNHJADCHPJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O5S/c30-26(27-18-20-6-8-21(9-7-20)19-28-12-2-1-3-13-28)23-5-4-14-29(23)35(31,32)22-10-11-24-25(17-22)34-16-15-33-24/h6-11,17,23H,1-5,12-16,18-19H2,(H,27,30).
What are the key properties of 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide?
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 499.63 g/mol, XLogP of 2.91, 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-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 24619892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).