[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

C25H31N3O6S2 — CID 16543806

IUPAC[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1
InChIInChI=1S/C25H31N3O6S2/c1-35-20-7-5-6-19(16-20)26-24(29)18-34-25(30)22-17-21(36(31,32)28-10-3-2-4-11-28)8-9-23(22)27-12-14-33-15-13-27/h5-9,16-17H,2-4,10-15,18H2,1H3,(H,26,29)
InChIKeyFTEJLJQZUVWUPD-UHFFFAOYSA-N
MW533.67 g/mol
LogP3.22
Rot. Bonds8

About [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate

[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (PubChem CID 16543806) has the molecular formula C25H31N3O6S2 and a molecular weight of 533.67 g/mol. Its IUPAC name is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
PubChem CID16543806
Molecular FormulaC25H31N3O6S2
Molecular Weight533.67 g/mol
Exact Mass533.17
IUPAC Name[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
SMILESCSc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1
InChIInChI=1S/C25H31N3O6S2/c1-35-20-7-5-6-19(16-20)26-24(29)18-34-25(30)22-17-21(36(31,32)28-10-3-2-4-11-28)8-9-23(22)27-12-14-33-15-13-27/h5-9,16-17H,2-4,10-15,18H2,1H3,(H,26,29)
InChIKeyFTEJLJQZUVWUPD-UHFFFAOYSA-N
XLogP3.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.67
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,6-dichloroanilino)-2-oxoethyl] 5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoate
CID 4211153
N-(4-methylsulfanylphenyl)-2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzamide
CID 42369200
[2-[[(1S,2S,3R)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 129375697
benzyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 24687259
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-5-pyrrolidin-1-ylsulfonylbenzoate
CID 3970101
2-ethoxyethyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55355273
(3-carbamoylphenyl)methyl 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 55640864
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate
CID 4317954
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-methylbenzoate
CID 4853968
[2-oxo-2-(3-piperidin-1-ylsulfonylanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 5051703
methyl 3-[(5-morpholin-4-ylsulfonyl-2-piperidin-1-ylbenzoyl)amino]benzoate
CID 26240399
[2-(3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 55315344

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The IUPAC name of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate (CID 16543806) is [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate.
What is the SMILES notation for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The canonical SMILES for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is CSc1cccc(NC(=O)COC(=O)c2cc(S(=O)(=O)N3CCCCC3)ccc2N2CCOCC2)c1.
What is the InChIKey of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
The InChIKey is FTEJLJQZUVWUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O6S2/c1-35-20-7-5-6-19(16-20)26-24(29)18-34-25(30)22-17-21(36(31,32)28-10-3-2-4-11-28)8-9-23(22)27-12-14-33-15-13-27/h5-9,16-17H,2-4,10-15,18H2,1H3,(H,26,29).
What are the key properties of [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate?
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate has a molecular weight of 533.67 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylsulfanylanilino)-2-oxoethyl] 2-morpholin-4-yl-5-piperidin-1-ylsulfonylbenzoate is sourced from PubChem (CID 16543806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).