[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate

C19H21NO5S2 — CID 8994869

IUPAC[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@H](C)C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21NO5S2/c1-13-7-9-16(10-8-13)26-14(2)19(22)25-12-18(21)20-15-5-4-6-17(11-15)27(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyJCFVJQAYKQBUEL-CQSZACIVSA-N
MW407.51 g/mol
LogP3.06
Rot. Bonds7

About [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate

[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate (PubChem CID 8994869) has the molecular formula C19H21NO5S2 and a molecular weight of 407.51 g/mol. Its IUPAC name is [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
PubChem CID8994869
Molecular FormulaC19H21NO5S2
Molecular Weight407.51 g/mol
Exact Mass407.09
IUPAC Name[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate
SMILESCc1ccc(S[C@H](C)C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H21NO5S2/c1-13-7-9-16(10-8-13)26-14(2)19(22)25-12-18(21)20-15-5-4-6-17(11-15)27(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyJCFVJQAYKQBUEL-CQSZACIVSA-N
XLogP3.06
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957355
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8980932
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806663
[2-(3-methylsulfonylanilino)-2-oxoethyl] 2-phenylsulfanylacetate
CID 8947661
[2-(3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806746
[2-(3-iodoanilino)-2-oxoethyl] 2-(4-nitrophenyl)sulfanylpropanoate
CID 55357430
4-(4-methylphenyl)-N-(3-methylsulfonylphenyl)-4-oxobutanamide
CID 27334790
N-(3-methylsulfonylphenyl)-3-(propan-2-ylamino)propanamide
CID 54862201
N-(3-methylsulfonylphenyl)-2-phenoxyacetamide
CID 26722723
4-amino-3-methyl-N-(3-methylsulfonylphenyl)butanamide
CID 81075894
[2-(3-methylsulfonylanilino)-2-oxoethyl] 4-(propan-2-yloxymethyl)benzoate
CID 9382741
methyl 3-[[2-[2-(4-nitrophenyl)sulfanylpropanoyloxy]acetyl]amino]benzoate
CID 55357429

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
The IUPAC name of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate (CID 8994869) is [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
The canonical SMILES for [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate is Cc1ccc(S[C@H](C)C(=O)OCC(=O)Nc2cccc(S(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
The InChIKey is JCFVJQAYKQBUEL-CQSZACIVSA-N. The full InChI is InChI=1S/C19H21NO5S2/c1-13-7-9-16(10-8-13)26-14(2)19(22)25-12-18(21)20-15-5-4-6-17(11-15)27(3,23)24/h4-11,14H,12H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate?
[2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate has a molecular weight of 407.51 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfonylanilino)-2-oxoethyl] (2R)-2-(4-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 8994869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).