(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C14H12ClNO4S — CID 54196821

IUPAC(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1ccc(Cl)cc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C14H12ClNO4S/c1-21(18,19)12-5-4-9(15)6-10(12)13(17)11-7-16-20-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChIKeyPMKBZWIEHYTICH-UHFFFAOYSA-N
MW325.77 g/mol
LogP2.84
Rot. Bonds4

About (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54196821) has the molecular formula C14H12ClNO4S and a molecular weight of 325.77 g/mol. Its IUPAC name is (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54196821
Molecular FormulaC14H12ClNO4S
Molecular Weight325.77 g/mol
Exact Mass325.02
IUPAC Name(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1ccc(Cl)cc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C14H12ClNO4S/c1-21(18,19)12-5-4-9(15)6-10(12)13(17)11-7-16-20-14(11)8-2-3-8/h4-8H,2-3H2,1H3
InChIKeyPMKBZWIEHYTICH-UHFFFAOYSA-N
XLogP2.84
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.77
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54196821) is (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)(=O)c1ccc(Cl)cc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is PMKBZWIEHYTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO4S/c1-21(18,19)12-5-4-9(15)6-10(12)13(17)11-7-16-20-14(11)8-2-3-8/h4-8H,2-3H2,1H3.
What are the key properties of (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 325.77 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54196821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).