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

C25H24N2O6S — CID 2452733

IUPAC(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24N2O6S/c28-25(26-20-9-4-5-11-22(20)33-18-7-2-1-3-8-18)21-10-6-14-27(21)34(29,30)19-12-13-23-24(17-19)32-16-15-31-23/h1-5,7-9,11-13,17,21H,6,10,14-16H2,(H,26,28)/t21-/m1/s1
InChIKeyVPWPEIBAUFTQPP-OAQYLSRUSA-N
MW480.54 g/mol
LogP4.04
Rot. Bonds6

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

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide (PubChem CID 2452733) has the molecular formula C25H24N2O6S and a molecular weight of 480.54 g/mol. Its IUPAC name is (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
PubChem CID2452733
Molecular FormulaC25H24N2O6S
Molecular Weight480.54 g/mol
Exact Mass480.14
IUPAC Name(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C25H24N2O6S/c28-25(26-20-9-4-5-11-22(20)33-18-7-2-1-3-8-18)21-10-6-14-27(21)34(29,30)19-12-13-23-24(17-19)32-16-15-31-23/h1-5,7-9,11-13,17,21H,6,10,14-16H2,(H,26,28)/t21-/m1/s1
InChIKeyVPWPEIBAUFTQPP-OAQYLSRUSA-N
XLogP4.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-phenylazetidine-2-carboxamide
CID 86776166
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 95346621
N-(3-acetamidophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 24619600
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(3,4-dimethoxyphenyl)pyrrolidine-2-carboxamide
CID 25483977
N-(3-acetylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 4839984
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-ethylphenyl)pyrrolidine-2-carboxamide
CID 24619763
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(4-morpholin-4-ylphenyl)pyrrolidine-2-carboxamide
CID 2440835
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
(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-(4-methylcyclohexyl)pyrrolidine-2-carboxamide
CID 51711056
(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 (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide (CID 2452733) is (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide is O=C(Nc1ccccc1Oc1ccccc1)[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
The InChIKey is VPWPEIBAUFTQPP-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H24N2O6S/c28-25(26-20-9-4-5-11-22(20)33-18-7-2-1-3-8-18)21-10-6-14-27(21)34(29,30)19-12-13-23-24(17-19)32-16-15-31-23/h1-5,7-9,11-13,17,21H,6,10,14-16H2,(H,26,28)/t21-/m1/s1.
What are the key properties of (2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide?
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-phenoxyphenyl)pyrrolidine-2-carboxamide has a molecular weight of 480.54 g/mol, XLogP of 4.04, 6 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-(2-phenoxyphenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 2452733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).