1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one

C26H34ClNO3S — CID 90594938

IUPAC1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C26H34ClNO3S/c1-25(2,3)19-13-18(14-20(15-19)26(4,5)6)7-12-24(29)28-16-23(17-28)32(30,31)22-10-8-21(27)9-11-22/h8-11,13-15,23H,7,12,16-17H2,1-6H3
InChIKeyCNKNNJGNQRSCNA-UHFFFAOYSA-N
MW476.08 g/mol
LogP5.55
Rot. Bonds5

About 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one (PubChem CID 90594938) has the molecular formula C26H34ClNO3S and a molecular weight of 476.08 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
PubChem CID90594938
Molecular FormulaC26H34ClNO3S
Molecular Weight476.08 g/mol
Exact Mass475.19
IUPAC Name1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one
SMILESCC(C)(C)c1cc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C26H34ClNO3S/c1-25(2,3)19-13-18(14-20(15-19)26(4,5)6)7-12-24(29)28-16-23(17-28)32(30,31)22-10-8-21(27)9-11-22/h8-11,13-15,23H,7,12,16-17H2,1-6H3
InChIKeyCNKNNJGNQRSCNA-UHFFFAOYSA-N
XLogP5.55
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.08
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(4-methylsulfonylphenyl)propan-1-one
CID 90594954
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-phenylpropan-1-one
CID 90594832
3-(3,5-ditert-butylphenyl)-1-[4-(4-fluorophenyl)sulfonylpiperidin-1-yl]propan-1-one
CID 121140114
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(2,4,6-trimethoxyphenyl)propan-1-one
CID 90594958
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
3-(4-chloro-3-methylphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593024
2-(4-chlorophenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592926
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]propan-1-one
CID 90593432
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-chlorophenyl)sulfonylazetidin-1-yl]-(4-propylphenyl)methanone
CID 90594845

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one?
The IUPAC name of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one (CID 90594938) is 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one.
What is the SMILES notation for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one?
The canonical SMILES for 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one is CC(C)(C)c1cc(CCC(=O)N2CC(S(=O)(=O)c3ccc(Cl)cc3)C2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one?
The InChIKey is CNKNNJGNQRSCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClNO3S/c1-25(2,3)19-13-18(14-20(15-19)26(4,5)6)7-12-24(29)28-16-23(17-28)32(30,31)22-10-8-21(27)9-11-22/h8-11,13-15,23H,7,12,16-17H2,1-6H3.
What are the key properties of 1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one?
1-[3-(4-chlorophenyl)sulfonylazetidin-1-yl]-3-(3,5-ditert-butylphenyl)propan-1-one has a molecular weight of 476.08 g/mol, XLogP of 5.55, 5 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]-3-(3,5-ditert-butylphenyl)propan-1-one is sourced from PubChem (CID 90594938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).