[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate

C20H24N2O5S — CID 2540963

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(2)12-21-19(23)13-27-20(24)16-8-10-17(11-9-16)28(25,26)22-18-7-5-4-6-15(18)3/h4-11,14,22H,12-13H2,1-3H3,(H,21,23)
InChIKeyKKXJTUVSMYOVCR-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.72
Rot. Bonds8

About [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate

[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate (PubChem CID 2540963) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate
PubChem CID2540963
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate
SMILESCc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1
InChIInChI=1S/C20H24N2O5S/c1-14(2)12-21-19(23)13-27-20(24)16-8-10-17(11-9-16)28(25,26)22-18-7-5-4-6-15(18)3/h4-11,14,22H,12-13H2,1-3H3,(H,21,23)
InChIKeyKKXJTUVSMYOVCR-UHFFFAOYSA-N
XLogP2.72
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate (CID 2540963) is [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate is Cc1ccccc1NS(=O)(=O)c1ccc(C(=O)OCC(=O)NCC(C)C)cc1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate?
The InChIKey is KKXJTUVSMYOVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-14(2)12-21-19(23)13-27-20(24)16-8-10-17(11-9-16)28(25,26)22-18-7-5-4-6-15(18)3/h4-11,14,22H,12-13H2,1-3H3,(H,21,23).
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate has a molecular weight of 404.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-methylphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 2540963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).