[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

C19H21NO5S2 — CID 9458738

IUPAC[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO5S2/c1-14(26-17-7-5-4-6-8-17)19(22)25-13-18(21)15-9-11-16(12-10-15)20(2)27(3,23)24/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKeyIXKROEGVAQACEO-AWEZNQCLSA-N
MW407.51 g/mol
LogP2.99
Rot. Bonds8

About [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (PubChem CID 9458738) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
PubChem CID9458738
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
SMILESC[C@H](Sc1ccccc1)C(=O)OCC(=O)c1ccc(N(C)S(C)(=O)=O)cc1
InChIInChI=1S/C19H21NO5S2/c1-14(26-17-7-5-4-6-8-17)19(22)25-13-18(21)15-9-11-16(12-10-15)20(2)27(3,23)24/h4-12,14H,13H2,1-3H3/t14-/m0/s1
InChIKeyIXKROEGVAQACEO-AWEZNQCLSA-N
XLogP2.99
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-benzamidoacetate
CID 7516811
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806394
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] quinoline-2-carboxylate
CID 7594553
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 1H-indole-2-carboxylate
CID 9485312
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3,5-dimethylbenzoate
CID 7518517
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7516886
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] cyclobutanecarboxylate
CID 7518089
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(2-methylpropoxy)benzoate
CID 9487803
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806393
(2-benzamido-2-oxoethyl) (2S)-2-phenylsulfanylpropanoate
CID 7806485
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] 3-(furan-2-yl)propanoate
CID 9487434

Frequently Asked Questions

What is the IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate (CID 9458738) is [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is C[C@H](Sc1ccccc1)C(=O)OCC(=O)c1ccc(N(C)S(C)(=O)=O)cc1.
What is the InChIKey of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
The InChIKey is IXKROEGVAQACEO-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-14(26-17-7-5-4-6-8-17)19(22)25-13-18(21)15-9-11-16(12-10-15)20(2)27(3,23)24/h4-12,14H,13H2,1-3H3/t14-/m0/s1.
What are the key properties of [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate?
[2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate has a molecular weight of 407.51 g/mol, XLogP of 2.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[methyl(methylsulfonyl)amino]phenyl]-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 9458738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).