(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine

C17H19NO4S2 — CID 51883239

IUPAC(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H19NO4S2/c19-24(20,18-8-1-4-14(18)17-5-2-11-23-17)13-6-7-15-16(12-13)22-10-3-9-21-15/h2,5-7,11-12,14H,1,3-4,8-10H2/t14-/m1/s1
InChIKeyYYLUPJQWEGWABQ-CQSZACIVSA-N
MW365.48 g/mol
LogP3.44
Rot. Bonds3

About (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine

(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine (PubChem CID 51883239) has the molecular formula C17H19NO4S2 and a molecular weight of 365.48 g/mol. Its IUPAC name is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine.

Molecular Properties

Compound Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
PubChem CID51883239
Molecular FormulaC17H19NO4S2
Molecular Weight365.48 g/mol
Exact Mass365.08
IUPAC Name(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
SMILESO=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@@H]1c1cccs1
InChIInChI=1S/C17H19NO4S2/c19-24(20,18-8-1-4-14(18)17-5-2-11-23-17)13-6-7-15-16(12-13)22-10-3-9-21-15/h2,5-7,11-12,14H,1,3-4,8-10H2/t14-/m1/s1
InChIKeyYYLUPJQWEGWABQ-CQSZACIVSA-N
XLogP3.44
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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
1-(3-fluorophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 18170893
(2S)-1-(3,4-dimethoxyphenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 26821437
1-(4-nitrophenyl)sulfonyl-2-thiophen-2-ylpyrrolidine
CID 43001355
3-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]sulfonylbenzonitrile
CID 26947446
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
1-(benzenesulfonyl)-2-thiophen-2-ylazepane
CID 22586782
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-methyl-2-phenylpiperazine
CID 8818673
N-[4-[(2R)-2-thiophen-2-ylpyrrolidine-1-carbonyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41080426

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine?
The IUPAC name of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine (CID 51883239) is (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine.
What is the SMILES notation for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine?
The canonical SMILES for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine is O=S(=O)(c1ccc2c(c1)OCCCO2)N1CCC[C@@H]1c1cccs1.
What is the InChIKey of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine?
The InChIKey is YYLUPJQWEGWABQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H19NO4S2/c19-24(20,18-8-1-4-14(18)17-5-2-11-23-17)13-6-7-15-16(12-13)22-10-3-9-21-15/h2,5-7,11-12,14H,1,3-4,8-10H2/t14-/m1/s1.
What are the key properties of (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine?
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine has a molecular weight of 365.48 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine is sourced from PubChem (CID 51883239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).