[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

C19H22N2O5S2 — CID 16562317

IUPAC[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H22N2O5S2/c1-14-6-8-17(9-7-14)27-11-10-20-18(22)13-26-19(23)15-4-3-5-16(12-15)21-28(2,24)25/h3-9,12,21H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyLSXYPWSAOYZBSC-UHFFFAOYSA-N
MW422.53 g/mol
LogP2.43
Rot. Bonds9

About [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (PubChem CID 16562317) has the molecular formula C19H22N2O5S2 and a molecular weight of 422.53 g/mol. Its IUPAC name is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.

Molecular Properties

Compound Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
PubChem CID16562317
Molecular FormulaC19H22N2O5S2
Molecular Weight422.53 g/mol
Exact Mass422.10
IUPAC Name[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
SMILESCc1ccc(SCCNC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)cc1
InChIInChI=1S/C19H22N2O5S2/c1-14-6-8-17(9-7-14)27-11-10-20-18(22)13-26-19(23)15-4-3-5-16(12-15)21-28(2,24)25/h3-9,12,21H,10-11,13H2,1-2H3,(H,20,22)
InChIKeyLSXYPWSAOYZBSC-UHFFFAOYSA-N
XLogP2.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] pyridine-4-carboxylate
CID 8860992
[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 16543096
N-[3-[[[2-(4-methylphenyl)sulfanylacetyl]amino]carbamoyl]phenyl]methanesulfonamide
CID 31469976
[2-(4-fluoroanilino)-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 29312667
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8878689
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(methoxymethyl)benzoate
CID 18197193
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 8935953
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
ethyl 4-[2-[3-(methanesulfonamido)benzoyl]oxyacetyl]piperazine-1-carboxylate
CID 16543117
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 7629918
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 42971459
ethyl 3-[[2-(4-methylphenyl)sulfanylacetyl]amino]benzoate
CID 9228238

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The IUPAC name of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate (CID 16562317) is [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate.
What is the SMILES notation for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The canonical SMILES for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is Cc1ccc(SCCNC(=O)COC(=O)c2cccc(NS(C)(=O)=O)c2)cc1.
What is the InChIKey of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
The InChIKey is LSXYPWSAOYZBSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S2/c1-14-6-8-17(9-7-14)27-11-10-20-18(22)13-26-19(23)15-4-3-5-16(12-15)21-28(2,24)25/h3-9,12,21H,10-11,13H2,1-2H3,(H,20,22).
What are the key properties of [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate?
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate has a molecular weight of 422.53 g/mol, XLogP of 2.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 3-(methanesulfonamido)benzoate is sourced from PubChem (CID 16562317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).