1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one

C21H20ClF3O6S2 — CID 158191059

IUPAC1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)CCC1CC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3O6S2/c1-32(27,28)20-11-14(22)6-7-18(20)19(26)8-5-13-9-17(10-13)33(29,30)16-4-2-3-15(12-16)31-21(23,24)25/h2-4,6-7,11-13,17H,5,8-10H2,1H3
InChIKeyFZTILTCISZTSAI-UHFFFAOYSA-N
MW524.97 g/mol
LogP4.86
Rot. Bonds8

About 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one

1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one (PubChem CID 158191059) has the molecular formula C21H20ClF3O6S2 and a molecular weight of 524.97 g/mol. Its IUPAC name is 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one.

Molecular Properties

Compound Name1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one
PubChem CID158191059
Molecular FormulaC21H20ClF3O6S2
Molecular Weight524.97 g/mol
Exact Mass524.03
IUPAC Name1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one
SMILESCS(=O)(=O)c1cc(Cl)ccc1C(=O)CCC1CC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1
InChIInChI=1S/C21H20ClF3O6S2/c1-32(27,28)20-11-14(22)6-7-18(20)19(26)8-5-13-9-17(10-13)33(29,30)16-4-2-3-15(12-16)31-21(23,24)25/h2-4,6-7,11-13,17H,5,8-10H2,1H3
InChIKeyFZTILTCISZTSAI-UHFFFAOYSA-N
XLogP4.86
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.97
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]-1-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 157108142
1-(3-chloro-4-fluorophenyl)-4-[3-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]cyclobutyl]butan-1-one
CID 123221519
1-(3-fluoro-5-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]sulfonylcyclobutyl]propan-1-one
CID 153186496
4-[3-[2-[3-(1,1-difluoroethyl)phenyl]sulfonylpropan-2-yl]cyclobutyl]-1-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]butan-1-one
CID 123467635
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]sulfonylmethyl]piperidin-1-yl]methanone
CID 59447159
[2-methylsulfonyl-4-(trifluoromethoxy)phenyl]-[4-[2-[[6-(trifluoromethyl)-2-pyridinyl]sulfonyl]propyl]piperidin-1-yl]methanone
CID 87501794
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CID 43243258
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CID 135379015
2-methyl-2-[[3-(trifluoromethoxy)phenyl]sulfonylamino]propanoic acid
CID 61263224
[2-[4-chloro-2-[[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetyl] 2-[4-chloro-2-[[4-[3-(difluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]phenoxy]acetate
CID 91483306
(4-methoxy-3-methylsulfonylphenyl)-[4-[1-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 68524525
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one?
The IUPAC name of 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one (CID 158191059) is 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one.
What is the SMILES notation for 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one?
The canonical SMILES for 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one is CS(=O)(=O)c1cc(Cl)ccc1C(=O)CCC1CC(S(=O)(=O)c2cccc(OC(F)(F)F)c2)C1.
What is the InChIKey of 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one?
The InChIKey is FZTILTCISZTSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3O6S2/c1-32(27,28)20-11-14(22)6-7-18(20)19(26)8-5-13-9-17(10-13)33(29,30)16-4-2-3-15(12-16)31-21(23,24)25/h2-4,6-7,11-13,17H,5,8-10H2,1H3.
What are the key properties of 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one?
1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one has a molecular weight of 524.97 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-methylsulfonylphenyl)-3-[3-[3-(trifluoromethoxy)phenyl]sulfonylcyclobutyl]propan-1-one is sourced from PubChem (CID 158191059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).