ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate

C15H22ClNO3S — CID 72669587

IUPACethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)C(C)(C)C
InChIInChI=1S/C15H22ClNO3S/c1-5-20-14(18)13(17-21(19)15(2,3)4)10-11-6-8-12(16)9-7-11/h6-9,13,17H,5,10H2,1-4H3
InChIKeyOMEMXHAQQZPMDB-UHFFFAOYSA-N
MW331.87 g/mol
LogP2.87
Rot. Bonds6

About ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate

ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 72669587) has the molecular formula C15H22ClNO3S and a molecular weight of 331.87 g/mol. Its IUPAC name is ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
PubChem CID72669587
Molecular FormulaC15H22ClNO3S
Molecular Weight331.87 g/mol
Exact Mass331.10
IUPAC Nameethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate
SMILESCCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)C(C)(C)C
InChIInChI=1S/C15H22ClNO3S/c1-5-20-14(18)13(17-21(19)15(2,3)4)10-11-6-8-12(16)9-7-11/h6-9,13,17H,5,10H2,1-4H3
InChIKeyOMEMXHAQQZPMDB-UHFFFAOYSA-N
XLogP2.87
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.87
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate (CID 72669587) is ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate is CCOC(=O)C(Cc1ccc(Cl)cc1)NS(=O)C(C)(C)C.
What is the InChIKey of ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is OMEMXHAQQZPMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO3S/c1-5-20-14(18)13(17-21(19)15(2,3)4)10-11-6-8-12(16)9-7-11/h6-9,13,17H,5,10H2,1-4H3.
What are the key properties of ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate?
ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 331.87 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(tert-butylsulfinylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 72669587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).