(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine

C18H18ClNO4S — CID 35391559

IUPAC(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4S/c19-14-5-3-13(4-6-14)16-2-1-9-20(16)25(21,22)15-7-8-17-18(12-15)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2/t16-/m1/s1
InChIKeyXQHWDYWZZKKPGR-MRXNPFEDSA-N
MW379.87 g/mol
LogP3.64
Rot. Bonds3

About (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine

(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine (PubChem CID 35391559) has the molecular formula C18H18ClNO4S and a molecular weight of 379.87 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
PubChem CID35391559
Molecular FormulaC18H18ClNO4S
Molecular Weight379.87 g/mol
Exact Mass379.06
IUPAC Name(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4S/c19-14-5-3-13(4-6-14)16-2-1-9-20(16)25(21,22)15-7-8-17-18(12-15)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2/t16-/m1/s1
InChIKeyXQHWDYWZZKKPGR-MRXNPFEDSA-N
XLogP3.64
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.87
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
1-[6-[2-(4-chlorophenyl)pyrrolidin-1-yl]sulfonyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 20895710
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
1-(2,5-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 78797686
1-(2,6-difluorophenyl)sulfonyl-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine
CID 51169909
5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809125
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 99324019
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine?
The IUPAC name of (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine (CID 35391559) is (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine is O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine?
The InChIKey is XQHWDYWZZKKPGR-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H18ClNO4S/c19-14-5-3-13(4-6-14)16-2-1-9-20(16)25(21,22)15-7-8-17-18(12-15)24-11-10-23-17/h3-8,12,16H,1-2,9-11H2/t16-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine?
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine has a molecular weight of 379.87 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine is sourced from PubChem (CID 35391559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).