(4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C20H16ClNO5S — CID 18953315

IUPAC(4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Oc1ccccc1
InChIInChI=1S/C20H16ClNO5S/c1-28(24,25)20-14(17(23)15-11-22-27-18(15)12-7-8-12)9-10-16(21)19(20)26-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChIKeyPCEAWAJLKQUOGD-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.63
Rot. Bonds6

About (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 18953315) has the molecular formula C20H16ClNO5S and a molecular weight of 417.87 g/mol. Its IUPAC name is (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID18953315
Molecular FormulaC20H16ClNO5S
Molecular Weight417.87 g/mol
Exact Mass417.04
IUPAC Name(4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Oc1ccccc1
InChIInChI=1S/C20H16ClNO5S/c1-28(24,25)20-14(17(23)15-11-22-27-18(15)12-7-8-12)9-10-16(21)19(20)26-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3
InChIKeyPCEAWAJLKQUOGD-UHFFFAOYSA-N
XLogP4.63
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 18953315) is (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CS(=O)(=O)c1c(C(=O)c2cnoc2C2CC2)ccc(Cl)c1Oc1ccccc1.
What is the InChIKey of (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is PCEAWAJLKQUOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClNO5S/c1-28(24,25)20-14(17(23)15-11-22-27-18(15)12-7-8-12)9-10-16(21)19(20)26-13-5-3-2-4-6-13/h2-6,9-12H,7-8H2,1H3.
What are the key properties of (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 417.87 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methylsulfonyl-3-phenoxyphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 18953315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).