1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

C19H19F2NO4S — CID 17499394

IUPAC1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19F2NO4S/c20-15-6-5-14(12-16(15)21)27(23,24)22-8-1-3-17(22)13-4-7-18-19(11-13)26-10-2-9-25-18/h4-7,11-12,17H,1-3,8-10H2
InChIKeyRFRFBYYNANCVBL-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.65
Rot. Bonds3

About 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine

1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (PubChem CID 17499394) has the molecular formula C19H19F2NO4S and a molecular weight of 395.43 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
PubChem CID17499394
Molecular FormulaC19H19F2NO4S
Molecular Weight395.43 g/mol
Exact Mass395.10
IUPAC Name1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
SMILESO=S(=O)(c1ccc(F)c(F)c1)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H19F2NO4S/c20-15-6-5-14(12-16(15)21)27(23,24)22-8-1-3-17(22)13-4-7-18-19(11-13)26-10-2-9-25-18/h4-7,11-12,17H,1-3,8-10H2
InChIKeyRFRFBYYNANCVBL-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(3,4-dimethylphenyl)sulfonylpyrrolidine
CID 40752604
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methylsulfonylphenyl)sulfonylpyrrolidine
CID 31534540
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
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
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2-fluorophenyl)sulfonylpyrrolidine
CID 51169907
2-(1,3-benzodioxol-5-yl)-1-(3-fluorophenyl)sulfonylpyrrolidine
CID 126778989
4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 25492943
(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 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The IUPAC name of 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine (CID 17499394) is 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine.
What is the SMILES notation for 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The canonical SMILES for 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is O=S(=O)(c1ccc(F)c(F)c1)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
The InChIKey is RFRFBYYNANCVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO4S/c20-15-6-5-14(12-16(15)21)27(23,24)22-8-1-3-17(22)13-4-7-18-19(11-13)26-10-2-9-25-18/h4-7,11-12,17H,1-3,8-10H2.
What are the key properties of 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine?
1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine has a molecular weight of 395.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine is sourced from PubChem (CID 17499394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).