(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine

C19H21NO6S2 — CID 31534540

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO6S2/c1-27(21,22)15-5-7-16(8-6-15)28(23,24)20-10-2-3-17(20)14-4-9-18-19(13-14)26-12-11-25-18/h4-9,13,17H,2-3,10-12H2,1H3/t17-/m1/s1
InChIKeyLBLFHWUDNXUORU-QGZVFWFLSA-N
MW423.51 g/mol
LogP2.39
Rot. Bonds4

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine (PubChem CID 31534540) has the molecular formula C19H21NO6S2 and a molecular weight of 423.51 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
PubChem CID31534540
Molecular FormulaC19H21NO6S2
Molecular Weight423.51 g/mol
Exact Mass423.08
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C19H21NO6S2/c1-27(21,22)15-5-7-16(8-6-15)28(23,24)20-10-2-3-17(20)14-4-9-18-19(13-14)26-12-11-25-18/h4-9,13,17H,2-3,10-12H2,1H3/t17-/m1/s1
InChIKeyLBLFHWUDNXUORU-QGZVFWFLSA-N
XLogP2.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171628
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
CID 9171630
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 25492943
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidine
CID 146419289
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
1-(2,5-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 78797686

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine (CID 31534540) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine is CS(=O)(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine?
The InChIKey is LBLFHWUDNXUORU-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H21NO6S2/c1-27(21,22)15-5-7-16(8-6-15)28(23,24)20-10-2-3-17(20)14-4-9-18-19(13-14)26-12-11-25-18/h4-9,13,17H,2-3,10-12H2,1H3/t17-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine has a molecular weight of 423.51 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 31534540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).