(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide

C19H21N3O5S — CID 30260757

IUPAC(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O5S/c23-19(21-13-14-4-1-2-8-20-14)16-5-3-9-22(16)28(24,25)15-6-7-17-18(12-15)27-11-10-26-17/h1-2,4,6-8,12,16H,3,5,9-11,13H2,(H,21,23)/t16-/m1/s1
InChIKeyDCIAFTPPSBIWCC-MRXNPFEDSA-N
MW403.46 g/mol
LogP1.32
Rot. Bonds5

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

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 30260757) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID30260757
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESO=C(NCc1ccccn1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C19H21N3O5S/c23-19(21-13-14-4-1-2-8-20-14)16-5-3-9-22(16)28(24,25)15-6-7-17-18(12-15)27-11-10-26-17/h1-2,4,6-8,12,16H,3,5,9-11,13H2,(H,21,23)/t16-/m1/s1
InChIKeyDCIAFTPPSBIWCC-MRXNPFEDSA-N
XLogP1.32
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
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
N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619947
1-(5-chlorothiophen-2-yl)sulfonyl-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 24672059
(6S)-6-[(2R)-but-3-en-2-yl]-1-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)-N-(pyridin-2-ylmethyl)piperidine-2-carboxamide
CID 134331440
(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
(2S)-1-[(2S)-1-(4-methoxy-3-methylphenyl)sulfonylpyrrolidine-2-carbonyl]-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 51049673
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 95346621

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide (CID 30260757) is (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is O=C(NCc1ccccn1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is DCIAFTPPSBIWCC-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H21N3O5S/c23-19(21-13-14-4-1-2-8-20-14)16-5-3-9-22(16)28(24,25)15-6-7-17-18(12-15)27-11-10-26-17/h1-2,4,6-8,12,16H,3,5,9-11,13H2,(H,21,23)/t16-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide?
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 30260757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).