2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile

C15H11ClN2O4S — CID 54081112

IUPAC2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(Cl)c1C#N
InChIInChI=1S/C15H11ClN2O4S/c1-23(20,21)12-5-4-9(13(16)10(12)6-17)14(19)11-7-18-22-15(11)8-2-3-8/h4-5,7-8H,2-3H2,1H3
InChIKeyMNEIJOOTGTUPRB-UHFFFAOYSA-N
MW350.78 g/mol
LogP2.71
Rot. Bonds4

About 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile

2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile (PubChem CID 54081112) has the molecular formula C15H11ClN2O4S and a molecular weight of 350.78 g/mol. Its IUPAC name is 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile.

Molecular Properties

Compound Name2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile
PubChem CID54081112
Molecular FormulaC15H11ClN2O4S
Molecular Weight350.78 g/mol
Exact Mass350.01
IUPAC Name2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile
SMILESCS(=O)(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(Cl)c1C#N
InChIInChI=1S/C15H11ClN2O4S/c1-23(20,21)12-5-4-9(13(16)10(12)6-17)14(19)11-7-18-22-15(11)8-2-3-8/h4-5,7-8H,2-3H2,1H3
InChIKeyMNEIJOOTGTUPRB-UHFFFAOYSA-N
XLogP2.71
TPSA101.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.78
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile?
The IUPAC name of 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile (CID 54081112) is 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile.
What is the SMILES notation for 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile?
The canonical SMILES for 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile is CS(=O)(=O)c1ccc(C(=O)c2cnoc2C2CC2)c(Cl)c1C#N.
What is the InChIKey of 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile?
The InChIKey is MNEIJOOTGTUPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClN2O4S/c1-23(20,21)12-5-4-9(13(16)10(12)6-17)14(19)11-7-18-22-15(11)8-2-3-8/h4-5,7-8H,2-3H2,1H3.
What are the key properties of 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile?
2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile has a molecular weight of 350.78 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylbenzonitrile is sourced from PubChem (CID 54081112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).