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

C15H14ClNO4S — CID 54042832

IUPAC(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C15H14ClNO4S/c1-2-22(19,20)13-7-10(16)5-6-11(13)14(18)12-8-17-21-15(12)9-3-4-9/h5-9H,2-4H2,1H3
InChIKeyLNNTUVLVTJUAGF-UHFFFAOYSA-N
MW339.80 g/mol
LogP3.23
Rot. Bonds5

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

(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 54042832) has the molecular formula C15H14ClNO4S and a molecular weight of 339.80 g/mol. Its IUPAC name is (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID54042832
Molecular FormulaC15H14ClNO4S
Molecular Weight339.80 g/mol
Exact Mass339.03
IUPAC Name(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1
InChIInChI=1S/C15H14ClNO4S/c1-2-22(19,20)13-7-10(16)5-6-11(13)14(18)12-8-17-21-15(12)9-3-4-9/h5-9H,2-4H2,1H3
InChIKeyLNNTUVLVTJUAGF-UHFFFAOYSA-N
XLogP3.23
TPSA77.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.80
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 54042832) is (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CCS(=O)(=O)c1cc(Cl)ccc1C(=O)c1cnoc1C1CC1.
What is the InChIKey of (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is LNNTUVLVTJUAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO4S/c1-2-22(19,20)13-7-10(16)5-6-11(13)14(18)12-8-17-21-15(12)9-3-4-9/h5-9H,2-4H2,1H3.
What are the key properties of (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 339.80 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 54042832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).