[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

C25H26N2O5S2 — CID 4543099

IUPAC[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-18(2)24(27-34(30,31)20-13-7-4-8-14-20)25(29)32-17-23(28)26-21-15-9-10-16-22(21)33-19-11-5-3-6-12-19/h3-16,18,24,27H,17H2,1-2H3,(H,26,28)
InChIKeyBCULEMHKRNILCL-UHFFFAOYSA-N
MW498.63 g/mol
LogP4.32
Rot. Bonds10

About [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate

[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (PubChem CID 4543099) has the molecular formula C25H26N2O5S2 and a molecular weight of 498.63 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
PubChem CID4543099
Molecular FormulaC25H26N2O5S2
Molecular Weight498.63 g/mol
Exact Mass498.13
IUPAC Name[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
SMILESCC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1
InChIInChI=1S/C25H26N2O5S2/c1-18(2)24(27-34(30,31)20-13-7-4-8-14-20)25(29)32-17-23(28)26-21-15-9-10-16-22(21)33-19-11-5-3-6-12-19/h3-16,18,24,27H,17H2,1-2H3,(H,26,28)
InChIKeyBCULEMHKRNILCL-UHFFFAOYSA-N
XLogP4.32
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.63
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate with MolForge

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Related Compounds

[2-(2-bromoanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606546
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
[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
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606415
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3298855
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4040197
[2-(3-cyanoanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606426
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 4687481
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 4-oxopentanoate
CID 8627359
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606177
2-hydroxy-N-(2-phenylsulfanylphenyl)acetamide
CID 8006850

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The IUPAC name of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate (CID 4543099) is [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate.
What is the SMILES notation for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The canonical SMILES for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is CC(C)C(NS(=O)(=O)c1ccccc1)C(=O)OCC(=O)Nc1ccccc1Sc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
The InChIKey is BCULEMHKRNILCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O5S2/c1-18(2)24(27-34(30,31)20-13-7-4-8-14-20)25(29)32-17-23(28)26-21-15-9-10-16-22(21)33-19-11-5-3-6-12-19/h3-16,18,24,27H,17H2,1-2H3,(H,26,28).
What are the key properties of [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate?
[2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate has a molecular weight of 498.63 g/mol, XLogP of 4.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylsulfanylanilino)ethyl] 2-(benzenesulfonamido)-3-methylbutanoate is sourced from PubChem (CID 4543099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).