[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

C24H30N2O6S — CID 42978536

IUPAC[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C24H30N2O6S/c1-16(2)13-23(28)25-20-11-9-18(10-12-20)22(27)15-32-24(29)19-7-6-8-21(14-19)33(30,31)26(5)17(3)4/h6-12,14,16-17H,13,15H2,1-5H3,(H,25,28)
InChIKeyKEQUIRRUCDVFCE-UHFFFAOYSA-N
MW474.58 g/mol
LogP3.74
Rot. Bonds10

About [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate

[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (PubChem CID 42978536) has the molecular formula C24H30N2O6S and a molecular weight of 474.58 g/mol. Its IUPAC name is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
PubChem CID42978536
Molecular FormulaC24H30N2O6S
Molecular Weight474.58 g/mol
Exact Mass474.18
IUPAC Name[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
SMILESCC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1
InChIInChI=1S/C24H30N2O6S/c1-16(2)13-23(28)25-20-11-9-18(10-12-20)22(27)15-32-24(29)19-7-6-8-21(14-19)33(30,31)26(5)17(3)4/h6-12,14,16-17H,13,15H2,1-5H3,(H,25,28)
InChIKeyKEQUIRRUCDVFCE-UHFFFAOYSA-N
XLogP3.74
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.58
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethylphenyl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753639
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-bromobenzoate
CID 7663009
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 9065062
[2-(methylamino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753650
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753604
[2-(3-methoxyanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753749
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753651
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-methylbenzoate
CID 7971861
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-chlorobenzoate
CID 7797215
[2-[4-(methylcarbamoyl)anilino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 9017786
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 7988018
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate
CID 7753772

Frequently Asked Questions

What is the IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The IUPAC name of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate (CID 42978536) is [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate.
What is the SMILES notation for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The canonical SMILES for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is CC(C)CC(=O)Nc1ccc(C(=O)COC(=O)c2cccc(S(=O)(=O)N(C)C(C)C)c2)cc1.
What is the InChIKey of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
The InChIKey is KEQUIRRUCDVFCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O6S/c1-16(2)13-23(28)25-20-11-9-18(10-12-20)22(27)15-32-24(29)19-7-6-8-21(14-19)33(30,31)26(5)17(3)4/h6-12,14,16-17H,13,15H2,1-5H3,(H,25,28).
What are the key properties of [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate?
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate has a molecular weight of 474.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 3-[methyl(propan-2-yl)sulfamoyl]benzoate is sourced from PubChem (CID 42978536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).