[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

C20H23NO6S — CID 2415201

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H23NO6S/c1-14(2)19(21-28(24,25)17-7-5-4-6-8-17)20(23)27-13-18(22)15-9-11-16(26-3)12-10-15/h4-12,14,19,21H,13H2,1-3H3/t19-/m0/s1
InChIKeyZRQRPEYKQDXGOV-IBGZPJMESA-N
MW405.47 g/mol
LogP2.42
Rot. Bonds9

About [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate

[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2415201) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2415201
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
SMILESCOc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1
InChIInChI=1S/C20H23NO6S/c1-14(2)19(21-28(24,25)17-7-5-4-6-8-17)20(23)27-13-18(22)15-9-11-16(26-3)12-10-15/h4-12,14,19,21H,13H2,1-3H3/t19-/m0/s1
InChIKeyZRQRPEYKQDXGOV-IBGZPJMESA-N
XLogP2.42
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2415201) is [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is COc1ccc(C(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccccc2)C(C)C)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is ZRQRPEYKQDXGOV-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14(2)19(21-28(24,25)17-7-5-4-6-8-17)20(23)27-13-18(22)15-9-11-16(26-3)12-10-15/h4-12,14,19,21H,13H2,1-3H3/t19-/m0/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 405.47 g/mol, XLogP of 2.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2415201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).