[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

C20H22N2O5S — CID 7880470

IUPAC[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NC3CC3)cc2)cc1C
InChIInChI=1S/C20H22N2O5S/c1-13-3-10-18(11-14(13)2)28(25,26)22-17-6-4-15(5-7-17)20(24)27-12-19(23)21-16-8-9-16/h3-7,10-11,16,22H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyNYNGFTXMAOKOHL-UHFFFAOYSA-N
MW402.47 g/mol
LogP2.54
Rot. Bonds7

About [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate

[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (PubChem CID 7880470) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
PubChem CID7880470
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NC3CC3)cc2)cc1C
InChIInChI=1S/C20H22N2O5S/c1-13-3-10-18(11-14(13)2)28(25,26)22-17-6-4-15(5-7-17)20(24)27-12-19(23)21-16-8-9-16/h3-7,10-11,16,22H,8-9,12H2,1-2H3,(H,21,23)
InChIKeyNYNGFTXMAOKOHL-UHFFFAOYSA-N
XLogP2.54
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate with MolForge

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Related Compounds

[2-(cyclopentylamino)-2-oxoethyl] 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 42985250
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 2457121
[2-(cyclopropylamino)-2-oxoethyl] 4-(ethylsulfamoyl)benzoate
CID 40571054
[2-(cyclopropylamino)-2-oxoethyl] 3,5-bis[(4-fluorophenyl)sulfonylamino]benzoate
CID 25040685
[2-(cyclopentylamino)-2-oxoethyl] 3-[(3-methylphenyl)sulfamoyl]benzoate
CID 2706798
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide
CID 99968078
[2-(cycloheptylamino)-2-oxoethyl] 4-[(5-bromo-2-ethoxyphenyl)sulfonylamino]benzoate
CID 4107437
1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]-N-(4-methylcyclohexyl)cyclopropane-1-carboxamide
CID 50822132
[2-(cyclopentylamino)-2-oxoethyl] 2-chloro-5-[(4-chlorophenyl)sulfamoyl]benzoate
CID 2366758
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 3,4-dimethylbenzoate
CID 8708768
(2R)-N-cyclopropyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]benzoyl]pyrrolidine-2-carboxamide
CID 92730158
N-cyclohexyl-1-[4-[(3,4-dimethylphenyl)sulfonylamino]phenyl]cyclopropane-1-carboxamide
CID 46378333

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The IUPAC name of [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate (CID 7880470) is [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The canonical SMILES for [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)OCC(=O)NC3CC3)cc2)cc1C.
What is the InChIKey of [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
The InChIKey is NYNGFTXMAOKOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-13-3-10-18(11-14(13)2)28(25,26)22-17-6-4-15(5-7-17)20(24)27-12-19(23)21-16-8-9-16/h3-7,10-11,16,22H,8-9,12H2,1-2H3,(H,21,23).
What are the key properties of [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate?
[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate has a molecular weight of 402.47 g/mol, XLogP of 2.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 7880470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).