ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate

C19H21NO6S — CID 15458542

IUPACethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-3-25-18(21)17(27(23,24)16-11-9-14(2)10-12-16)20-19(22)26-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,20,22)
InChIKeyKZCMMJOYMQQLIY-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate

ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate (PubChem CID 15458542) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate.

Molecular Properties

Compound Nameethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate
PubChem CID15458542
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Nameethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate
SMILESCCOC(=O)C(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C19H21NO6S/c1-3-25-18(21)17(27(23,24)16-11-9-14(2)10-12-16)20-19(22)26-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,20,22)
InChIKeyKZCMMJOYMQQLIY-UHFFFAOYSA-N
XLogP2.58
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate?
The IUPAC name of ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate (CID 15458542) is ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate.
What is the SMILES notation for ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate?
The canonical SMILES for ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate is CCOC(=O)C(NC(=O)OCc1ccccc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate?
The InChIKey is KZCMMJOYMQQLIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-3-25-18(21)17(27(23,24)16-11-9-14(2)10-12-16)20-19(22)26-13-15-7-5-4-6-8-15/h4-12,17H,3,13H2,1-2H3,(H,20,22).
What are the key properties of ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate?
ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate has a molecular weight of 391.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-methylphenyl)sulfonyl-2-(phenylmethoxycarbonylamino)acetate is sourced from PubChem (CID 15458542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).