[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate

C21H26N2O5S — CID 5053335

IUPAC[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-4-16(5-2)21(25)28-15-20(24)22-17-10-9-13-19(14-17)29(26,27)23(3)18-11-7-6-8-12-18/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)
InChIKeySXNJFPNEAGRCNV-UHFFFAOYSA-N
MW418.52 g/mol
LogP3.43
Rot. Bonds9

About [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate

[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate (PubChem CID 5053335) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate.

Molecular Properties

Compound Name[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate
PubChem CID5053335
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate
SMILESCCC(CC)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-4-16(5-2)21(25)28-15-20(24)22-17-10-9-13-19(14-17)29(26,27)23(3)18-11-7-6-8-12-18/h6-14,16H,4-5,15H2,1-3H3,(H,22,24)
InChIKeySXNJFPNEAGRCNV-UHFFFAOYSA-N
XLogP3.43
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 3947818
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4574211
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] cyclopropanecarboxylate
CID 5166849
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] (Z)-2-acetamido-3-phenylprop-2-enoate
CID 6520380
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-(benzenesulfonamido)propanoate
CID 2123041
(2-Anilino-2-oxoethyl) 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 2338780
Ethyl 2-(N-benzyl4-acetamidobenzenesulfonamido)acetate
CID 3239570
[2-Oxo-2-(3-sulfamoylanilino)ethyl] cyclohexanecarboxylate
CID 3359578
[2-oxo-2-[3-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]ethyl] 2-methylcyclopropane-1-carboxylate
CID 4036552
[2-[2-Chloro-5-[ethyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 4151535
[2-(3-Morpholin-4-ylsulfonylanilino)-2-oxoethyl] 3-cyclopentylpropanoate
CID 4282973
[2-(Cyclohexanecarbonylamino)-2-oxoethyl] 2-[(4-acetamidophenyl)sulfonylamino]acetate
CID 4305442

Frequently Asked Questions

What is the IUPAC name of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate?
The IUPAC name of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate (CID 5053335) is [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate.
What is the SMILES notation for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate?
The canonical SMILES for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate is CCC(CC)C(=O)OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1.
What is the InChIKey of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate?
The InChIKey is SXNJFPNEAGRCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-4-16(5-2)21(25)28-15-20(24)22-17-10-9-13-19(14-17)29(26,27)23(3)18-11-7-6-8-12-18/h6-14,16H,4-5,15H2,1-3H3,(H,22,24).
What are the key properties of [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate?
[2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate has a molecular weight of 418.52 g/mol, XLogP of 3.43, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[methyl(phenyl)sulfamoyl]anilino]-2-oxoethyl] 2-ethylbutanoate is sourced from PubChem (CID 5053335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).