1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one

C14H18ClNO3S — CID 71809453

IUPAC1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3S/c1-14(2,3)13(17)16-8-12(9-16)20(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyGHERDJOSUCKJHZ-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.37
Rot. Bonds2

About 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 71809453) has the molecular formula C14H18ClNO3S and a molecular weight of 315.82 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID71809453
Molecular FormulaC14H18ClNO3S
Molecular Weight315.82 g/mol
Exact Mass315.07
IUPAC Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C14H18ClNO3S/c1-14(2,3)13(17)16-8-12(9-16)20(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3
InChIKeyGHERDJOSUCKJHZ-UHFFFAOYSA-N
XLogP2.37
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one (CID 71809453) is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(S(=O)(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is GHERDJOSUCKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3S/c1-14(2,3)13(17)16-8-12(9-16)20(18,19)11-6-4-10(15)5-7-11/h4-7,12H,8-9H2,1-3H3.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 315.82 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 71809453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).