(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine

C17H19NO5S — CID 99324019

IUPAC(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1ccco1
InChIInChI=1S/C17H19NO5S/c19-24(20,18-8-1-4-14(18)15-5-2-9-21-15)13-6-7-16-17(12-13)23-11-3-10-22-16/h2,5-7,9,12,14H,1,3-4,8,10-11H2/t14-/m0/s1
InChIKeyDHDBESDRSWSQJY-AWEZNQCLSA-N
MW349.41 g/mol
LogP2.97
Rot. Bonds3

About (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine

(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine (PubChem CID 99324019) has the molecular formula C17H19NO5S and a molecular weight of 349.41 g/mol. Its IUPAC name is (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine.

Molecular Properties

Compound Name(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
PubChem CID99324019
Molecular FormulaC17H19NO5S
Molecular Weight349.41 g/mol
Exact Mass349.10
IUPAC Name(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1ccco1
InChIInChI=1S/C17H19NO5S/c19-24(20,18-8-1-4-14(18)15-5-2-9-21-15)13-6-7-16-17(12-13)23-11-3-10-22-16/h2,5-7,9,12,14H,1,3-4,8,10-11H2/t14-/m0/s1
InChIKeyDHDBESDRSWSQJY-AWEZNQCLSA-N
XLogP2.97
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine
CID 126772153
(2R)-1-(benzenesulfonyl)-2-(furan-2-yl)pyrrolidine
CID 51550819
1-(benzenesulfonyl)-2-(furan-2-yl)pyrrolidine
CID 20895729
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239
(2S)-2-(furan-2-yl)-1-(4-methylphenyl)sulfonylpyrrolidine
CID 51550818
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
5-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-2-yl]-3-methyl-1,2-oxazole
CID 50809125
(2R)-1-(3-chloro-4-methoxyphenyl)sulfonyl-2-(furan-2-yl)pyrrolidine
CID 51550831
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
(2R)-1-[3-fluoro-4-(oxan-4-yloxy)phenyl]sulfonyl-2-(furan-2-yl)pyrrolidine
CID 99823476
N-[4-[2-(furan-2-yl)pyrrolidin-1-yl]sulfonylphenyl]acetamide
CID 20895730

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine?
The IUPAC name of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine (CID 99324019) is (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine.
What is the SMILES notation for (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine?
The canonical SMILES for (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@H]1c1ccco1.
What is the InChIKey of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine?
The InChIKey is DHDBESDRSWSQJY-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19NO5S/c19-24(20,18-8-1-4-14(18)15-5-2-9-21-15)13-6-7-16-17(12-13)23-11-3-10-22-16/h2,5-7,9,12,14H,1,3-4,8,10-11H2/t14-/m0/s1.
What are the key properties of (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine?
(2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine has a molecular weight of 349.41 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-(furan-2-yl)pyrrolidine is sourced from PubChem (CID 99324019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).