[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C21H24ClNO4S — CID 2119029

IUPAC[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C21H24ClNO4S/c1-21(2,3)13-6-9-18(26-4)17(10-13)23-19(24)12-27-20(25)15-11-14(28-5)7-8-16(15)22/h6-11H,12H2,1-5H3,(H,23,24)
InChIKeySUJUZTICXYMSMJ-UHFFFAOYSA-N
MW421.95 g/mol
LogP5.16
Rot. Bonds6

About [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2119029) has the molecular formula C21H24ClNO4S and a molecular weight of 421.95 g/mol. Its IUPAC name is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2119029
Molecular FormulaC21H24ClNO4S
Molecular Weight421.95 g/mol
Exact Mass421.11
IUPAC Name[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl
InChIInChI=1S/C21H24ClNO4S/c1-21(2,3)13-6-9-18(26-4)17(10-13)23-19(24)12-27-20(25)15-11-14(28-5)7-8-16(15)22/h6-11H,12H2,1-5H3,(H,23,24)
InChIKeySUJUZTICXYMSMJ-UHFFFAOYSA-N
XLogP5.16
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.95
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2119029) is [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is COc1ccc(C(C)(C)C)cc1NC(=O)COC(=O)c1cc(SC)ccc1Cl.
What is the InChIKey of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is SUJUZTICXYMSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO4S/c1-21(2,3)13-6-9-18(26-4)17(10-13)23-19(24)12-27-20(25)15-11-14(28-5)7-8-16(15)22/h6-11H,12H2,1-5H3,(H,23,24).
What are the key properties of [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 421.95 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-tert-butyl-2-methoxyanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2119029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).