2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one

C22H24ClNO3S — CID 24670726

IUPAC2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24ClNO3S/c1-15(28-18-8-6-17(23)7-9-18)22(25)24-11-2-4-19(24)16-5-10-20-21(14-16)27-13-3-12-26-20/h5-10,14-15,19H,2-4,11-13H2,1H3
InChIKeyLJFYBMXJDOPFFH-UHFFFAOYSA-N
MW417.96 g/mol
LogP5.35
Rot. Bonds4

About 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one

2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one (PubChem CID 24670726) has the molecular formula C22H24ClNO3S and a molecular weight of 417.96 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
PubChem CID24670726
Molecular FormulaC22H24ClNO3S
Molecular Weight417.96 g/mol
Exact Mass417.12
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1c1ccc2c(c1)OCCCO2
InChIInChI=1S/C22H24ClNO3S/c1-15(28-18-8-6-17(23)7-9-18)22(25)24-11-2-4-19(24)16-5-10-20-21(14-16)27-13-3-12-26-20/h5-10,14-15,19H,2-4,11-13H2,1H3
InChIKeyLJFYBMXJDOPFFH-UHFFFAOYSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.96
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-(4-methylphenyl)sulfanylpropan-1-one
CID 24576156
2-(4-chlorophenyl)sulfanyl-1-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 26009343
[(1S)-1-(4-chlorophenyl)ethyl]-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]azanium
CID 9348938
(2R)-2-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119270155
2-[(4-chlorophenyl)methyl-methylamino]-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 9348293
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]ethanone
CID 43033918
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119687443
(3,5-dichlorophenyl)-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 25491178
2-(2,5-difluorophenyl)sulfanyl-1-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]ethanone
CID 8871036
(2R)-N-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidine-1-carbothioamide
CID 8726871
(3,4-difluorophenyl)-[(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methanone
CID 25472534
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one (CID 24670726) is 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)N1CCCC1c1ccc2c(c1)OCCCO2.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
The InChIKey is LJFYBMXJDOPFFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO3S/c1-15(28-18-8-6-17(23)7-9-18)22(25)24-11-2-4-19(24)16-5-10-20-21(14-16)27-13-3-12-26-20/h5-10,14-15,19H,2-4,11-13H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one has a molecular weight of 417.96 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 24670726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).