ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate

C20H25NO4S — CID 4678099

IUPACethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-25-20(22)15-21(14-17-8-6-5-7-9-17)26(23,24)19-12-10-18(11-13-19)16(2)3/h5-13,16H,4,14-15H2,1-3H3
InChIKeyVXQPJSMGHJCUMY-UHFFFAOYSA-N
MW375.49 g/mol
LogP3.56
Rot. Bonds8

About ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate

ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate (PubChem CID 4678099) has the molecular formula C20H25NO4S and a molecular weight of 375.49 g/mol. Its IUPAC name is ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate
PubChem CID4678099
Molecular FormulaC20H25NO4S
Molecular Weight375.49 g/mol
Exact Mass375.15
IUPAC Nameethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate
SMILESCCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C20H25NO4S/c1-4-25-20(22)15-21(14-17-8-6-5-7-9-17)26(23,24)19-12-10-18(11-13-19)16(2)3/h5-13,16H,4,14-15H2,1-3H3
InChIKeyVXQPJSMGHJCUMY-UHFFFAOYSA-N
XLogP3.56
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.49
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate?
The IUPAC name of ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate (CID 4678099) is ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate.
What is the SMILES notation for ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate?
The canonical SMILES for ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate is CCOC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate?
The InChIKey is VXQPJSMGHJCUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4S/c1-4-25-20(22)15-21(14-17-8-6-5-7-9-17)26(23,24)19-12-10-18(11-13-19)16(2)3/h5-13,16H,4,14-15H2,1-3H3.
What are the key properties of ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate?
ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate has a molecular weight of 375.49 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[benzyl-(4-propan-2-ylphenyl)sulfonylamino]acetate is sourced from PubChem (CID 4678099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).