(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

C17H18ClNO5S — CID 15452213

IUPAC(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)c2cnoc2C2CC2)c1Cl
InChIInChI=1S/C17H18ClNO5S/c1-3-23-17-13(25(21,22)4-2)8-7-11(14(17)18)15(20)12-9-19-24-16(12)10-5-6-10/h7-10H,3-6H2,1-2H3
InChIKeyPKCSHVPSYJHQJO-UHFFFAOYSA-N
MW383.85 g/mol
LogP3.63
Rot. Bonds7

About (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone

(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (PubChem CID 15452213) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.

Molecular Properties

Compound Name(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
PubChem CID15452213
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone
SMILESCCOc1c(S(=O)(=O)CC)ccc(C(=O)c2cnoc2C2CC2)c1Cl
InChIInChI=1S/C17H18ClNO5S/c1-3-23-17-13(25(21,22)4-2)8-7-11(14(17)18)15(20)12-9-19-24-16(12)10-5-6-10/h7-10H,3-6H2,1-2H3
InChIKeyPKCSHVPSYJHQJO-UHFFFAOYSA-N
XLogP3.63
TPSA86.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The IUPAC name of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone (CID 15452213) is (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone.
What is the SMILES notation for (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The canonical SMILES for (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is CCOc1c(S(=O)(=O)CC)ccc(C(=O)c2cnoc2C2CC2)c1Cl.
What is the InChIKey of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
The InChIKey is PKCSHVPSYJHQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-3-23-17-13(25(21,22)4-2)8-7-11(14(17)18)15(20)12-9-19-24-16(12)10-5-6-10/h7-10H,3-6H2,1-2H3.
What are the key properties of (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone?
(2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone has a molecular weight of 383.85 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-3-ethoxy-4-ethylsulfonylphenyl)-(5-cyclopropyl-1,2-oxazol-4-yl)methanone is sourced from PubChem (CID 15452213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).