1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate

C21H20Cl2N2O5S — CID 161177153

IUPAC1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CS(C)(=O)=O)cc2)c1NC(=O)OC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O5S/c1-12-19(24-21(26)29-13(2)17-9-8-16(22)10-18(17)23)20(30-25-12)15-6-4-14(5-7-15)11-31(3,27)28/h4-10,13H,11H2,1-3H3,(H,24,26)
InChIKeyURYSFKWNHKQYKU-UHFFFAOYSA-N
MW483.37 g/mol
LogP5.81
Rot. Bonds6

About 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate

1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate (PubChem CID 161177153) has the molecular formula C21H20Cl2N2O5S and a molecular weight of 483.37 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
PubChem CID161177153
Molecular FormulaC21H20Cl2N2O5S
Molecular Weight483.37 g/mol
Exact Mass482.05
IUPAC Name1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate
SMILESCc1noc(-c2ccc(CS(C)(=O)=O)cc2)c1NC(=O)OC(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H20Cl2N2O5S/c1-12-19(24-21(26)29-13(2)17-9-8-16(22)10-18(17)23)20(30-25-12)15-6-4-14(5-7-15)11-31(3,27)28/h4-10,13H,11H2,1-3H3,(H,24,26)
InChIKeyURYSFKWNHKQYKU-UHFFFAOYSA-N
XLogP5.81
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.37
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The IUPAC name of 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate (CID 161177153) is 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate.
What is the SMILES notation for 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The canonical SMILES for 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate is Cc1noc(-c2ccc(CS(C)(=O)=O)cc2)c1NC(=O)OC(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
The InChIKey is URYSFKWNHKQYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20Cl2N2O5S/c1-12-19(24-21(26)29-13(2)17-9-8-16(22)10-18(17)23)20(30-25-12)15-6-4-14(5-7-15)11-31(3,27)28/h4-10,13H,11H2,1-3H3,(H,24,26).
What are the key properties of 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate?
1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate has a molecular weight of 483.37 g/mol, XLogP of 5.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)ethyl N-[3-methyl-5-[4-(methylsulfonylmethyl)phenyl]-1,2-oxazol-4-yl]carbamate is sourced from PubChem (CID 161177153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).