(4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone

C15H14ClNO4S — CID 15452224

IUPAC(4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone
SMILESCC1(c2oncc2C(=O)c2ccc(Cl)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H14ClNO4S/c1-15(5-6-15)14-11(8-17-21-14)13(18)10-4-3-9(16)7-12(10)22(2,19)20/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYJYQSBMYBDXEGS-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.01
Rot. Bonds4

About (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone

(4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone (PubChem CID 15452224) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone.

Molecular Properties

Compound Name(4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone
PubChem CID15452224
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone
SMILESCC1(c2oncc2C(=O)c2ccc(Cl)cc2S(C)(=O)=O)CC1
InChIInChI=1S/C15H14ClNO4S/c1-15(5-6-15)14-11(8-17-21-14)13(18)10-4-3-9(16)7-12(10)22(2,19)20/h3-4,7-8H,5-6H2,1-2H3
InChIKeyYJYQSBMYBDXEGS-UHFFFAOYSA-N
XLogP3.01
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone?
The IUPAC name of (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone (CID 15452224) is (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone.
What is the SMILES notation for (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone?
The canonical SMILES for (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone is CC1(c2oncc2C(=O)c2ccc(Cl)cc2S(C)(=O)=O)CC1.
What is the InChIKey of (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone?
The InChIKey is YJYQSBMYBDXEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-15(5-6-15)14-11(8-17-21-14)13(18)10-4-3-9(16)7-12(10)22(2,19)20/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone?
(4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone has a molecular weight of 339.80 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylsulfonylphenyl)-[5-(1-methylcyclopropyl)-1,2-oxazol-4-yl]methanone is sourced from PubChem (CID 15452224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).