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

C20H23NO6S — CID 2415202

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-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-/m1/s1
InChIKeyZRQRPEYKQDXGOV-LJQANCHMSA-N
MW405.47 g/mol
LogP2.42
Rot. Bonds9

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

[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 2415202) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID2415202
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-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-/m1/s1
InChIKeyZRQRPEYKQDXGOV-LJQANCHMSA-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

Analyze [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[(4-methoxyphenyl)sulfonylamino]-3-methylbutanoate
CID 55928067
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7617103
2-[(4-methoxyphenyl)sulfonylamino]-3-methyl-N-phenylmethoxybutanamide
CID 57196287
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
(4-methoxyphenyl)methyl (2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 16578703
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(2,6-dimethylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606354
(2R)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]sulfonylamino]-3-methylbutanoic acid
CID 10363964
3-O-[2-(4-methoxyphenyl)-2-oxoethyl] 1-O-methyl 2-methylpropanedioate
CID 175383206
[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate (CID 2415202) is [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-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] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is ZRQRPEYKQDXGOV-LJQANCHMSA-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-/m1/s1.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (2R)-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] (2R)-2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 2415202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).