1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

C21H23NO5S — CID 9171630

IUPAC1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23NO5S/c1-15(23)16-5-8-18(9-6-16)28(24,25)22-11-2-4-19(22)17-7-10-20-21(14-17)27-13-3-12-26-20/h5-10,14,19H,2-4,11-13H2,1H3/t19-/m1/s1
InChIKeyOMFSHXCXRPFFKD-LJQANCHMSA-N
MW401.48 g/mol
LogP3.58
Rot. Bonds4

About 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone

1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (PubChem CID 9171630) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
PubChem CID9171630
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1
InChIInChI=1S/C21H23NO5S/c1-15(23)16-5-8-18(9-6-16)28(24,25)22-11-2-4-19(22)17-7-10-20-21(14-17)27-13-3-12-26-20/h5-10,14,19H,2-4,11-13H2,1H3/t19-/m1/s1
InChIKeyOMFSHXCXRPFFKD-LJQANCHMSA-N
XLogP3.58
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 25492943
(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-(3,4-difluorophenyl)sulfonyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidine
CID 17499394
(2R)-N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 92511964
1-[4-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]sulfonylphenyl]pyrrolidin-2-one
CID 40987447
N-(4-acetylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 71903132
(2R)-2-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine
CID 35391559
2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-sulfonamide
CID 154771448
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(2,3-dimethyl-5-nitrophenyl)sulfonylpyrrolidine
CID 25477957
(2R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-2-thiophen-2-ylpyrrolidine
CID 51883239

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The IUPAC name of 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone (CID 9171630) is 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone.
What is the SMILES notation for 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The canonical SMILES for 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]2c2ccc3c(c2)OCCCO3)cc1.
What is the InChIKey of 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
The InChIKey is OMFSHXCXRPFFKD-LJQANCHMSA-N. The full InChI is InChI=1S/C21H23NO5S/c1-15(23)16-5-8-18(9-6-16)28(24,25)22-11-2-4-19(22)17-7-10-20-21(14-17)27-13-3-12-26-20/h5-10,14,19H,2-4,11-13H2,1H3/t19-/m1/s1.
What are the key properties of 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone?
1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone has a molecular weight of 401.48 g/mol, XLogP of 3.58, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]sulfonylphenyl]ethanone is sourced from PubChem (CID 9171630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).