1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one

C19H20ClNO5S2 — CID 90594954

IUPAC1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H20ClNO5S2/c1-27(23,24)16-7-2-14(3-8-16)4-11-19(22)21-12-18(13-21)28(25,26)17-9-5-15(20)6-10-17/h2-3,5-10,18H,4,11-13H2,1H3
InChIKeyAEQSRMQHEFDUDF-UHFFFAOYSA-N
MW441.96 g/mol
LogP2.36
Rot. Bonds6

About 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one (PubChem CID 90594954) has the molecular formula C19H20ClNO5S2 and a molecular weight of 441.96 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
PubChem CID90594954
Molecular FormulaC19H20ClNO5S2
Molecular Weight441.96 g/mol
Exact Mass441.05
IUPAC Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
SMILESCS(=O)(=O)c1ccc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1
InChIInChI=1S/C19H20ClNO5S2/c1-27(23,24)16-7-2-14(3-8-16)4-11-19(22)21-12-18(13-21)28(25,26)17-9-5-15(20)6-10-17/h2-3,5-10,18H,4,11-13H2,1H3
InChIKeyAEQSRMQHEFDUDF-UHFFFAOYSA-N
XLogP2.36
TPSA88.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
CID 90594938
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-(4-propylphenyl)methanone
CID 90594845
3-(4-bromophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593413
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
CID 90594958
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
3-(3-chlorophenyl)-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593415
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3-phenylmethoxyphenyl)propan-1-one
CID 90594935
1-[3-(4-chlorophenyl)sulfonylpyrrolidin-1-yl]butan-1-one
CID 90587716
2-[3-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 90595027
3-(4-methylsulfonylphenyl)-1-[3-(2,2,2-trifluoroethoxy)azetidin-1-yl]propan-1-one
CID 119101614

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one (CID 90594954) is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one is CS(=O)(=O)c1ccc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
The InChIKey is AEQSRMQHEFDUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClNO5S2/c1-27(23,24)16-7-2-14(3-8-16)4-11-19(22)21-12-18(13-21)28(25,26)17-9-5-15(20)6-10-17/h2-3,5-10,18H,4,11-13H2,1H3.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one?
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one has a molecular weight of 441.96 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 90594954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).