1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one

C24H20ClNO4S — CID 158088031

IUPAC1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCS(=O)(=O)c1ccc(C(Cc2ccccc2Cl)C(=O)Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C24H20ClNO4S/c1-31(28,29)18-12-10-16(11-13-18)19(14-17-6-2-3-7-20(17)25)22(27)15-24-26-21-8-4-5-9-23(21)30-24/h2-13,19H,14-15H2,1H3
InChIKeyFNTFFFGHBJXZNB-UHFFFAOYSA-N
MW453.95 g/mol
LogP5.02
Rot. Bonds7

About 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one

1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one (PubChem CID 158088031) has the molecular formula C24H20ClNO4S and a molecular weight of 453.95 g/mol. Its IUPAC name is 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
PubChem CID158088031
Molecular FormulaC24H20ClNO4S
Molecular Weight453.95 g/mol
Exact Mass453.08
IUPAC Name1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one
SMILESCS(=O)(=O)c1ccc(C(Cc2ccccc2Cl)C(=O)Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C24H20ClNO4S/c1-31(28,29)18-12-10-16(11-13-18)19(14-17-6-2-3-7-20(17)25)22(27)15-24-26-21-8-4-5-9-23(21)30-24/h2-13,19H,14-15H2,1H3
InChIKeyFNTFFFGHBJXZNB-UHFFFAOYSA-N
XLogP5.02
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.95
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-(1,3-benzoxazol-2-yl)-3-methylpentan-2-one
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sodium 2-(1,3-benzoxazol-2-yl)acetate
CID 75531246
1-(1,3-benzoxazol-2-yl)-5-methylhexan-2-one
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2-[2-(4-methylsulfonylphenyl)phenyl]-1,3-benzoxazole
CID 86302472
2-(3-chloro-2-fluorophenyl)-1-(4-methylsulfonylphenyl)ethanol
CID 102867542
N-[2-(1,3-benzoxazol-2-yl)ethyl]-2-(4-chlorophenyl)-2-hydroxyacetamide
CID 90652781
2-(1,3-benzoxazol-2-yl)-1-(3-bromo-4-chlorophenyl)ethanone
CID 107989036
1-(1,3-benzoxazol-2-yl)-3-methylsulfonylbutan-2-amine
CID 104520108
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CID 43118378
2-(1,3-benzoxazol-2-yl)-1-(2,2,3,3-tetramethylcyclopropyl)ethanone
CID 66478066

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
The IUPAC name of 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one (CID 158088031) is 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
The canonical SMILES for 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one is CS(=O)(=O)c1ccc(C(Cc2ccccc2Cl)C(=O)Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
The InChIKey is FNTFFFGHBJXZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClNO4S/c1-31(28,29)18-12-10-16(11-13-18)19(14-17-6-2-3-7-20(17)25)22(27)15-24-26-21-8-4-5-9-23(21)30-24/h2-13,19H,14-15H2,1H3.
What are the key properties of 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one?
1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one has a molecular weight of 453.95 g/mol, XLogP of 5.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzoxazol-2-yl)-4-(2-chlorophenyl)-3-(4-methylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 158088031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).