[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

C21H26N2O6S — CID 42968334

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC(C)C(C)C)c2)cc1
InChIInChI=1S/C21H26N2O6S/c1-14(2)15(3)22-20(24)13-29-21(25)16-6-5-7-19(12-16)30(26,27)23-17-8-10-18(28-4)11-9-17/h5-12,14-15,23H,13H2,1-4H3,(H,22,24)
InChIKeyIRGYIVDZHANKQR-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.81
Rot. Bonds9

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (PubChem CID 42968334) has the molecular formula C21H26N2O6S and a molecular weight of 434.51 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
PubChem CID42968334
Molecular FormulaC21H26N2O6S
Molecular Weight434.51 g/mol
Exact Mass434.15
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
SMILESCOc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC(C)C(C)C)c2)cc1
InChIInChI=1S/C21H26N2O6S/c1-14(2)15(3)22-20(24)13-29-21(25)16-6-5-7-19(12-16)30(26,27)23-17-8-10-18(28-4)11-9-17/h5-12,14-15,23H,13H2,1-4H3,(H,22,24)
InChIKeyIRGYIVDZHANKQR-UHFFFAOYSA-N
XLogP2.81
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate with MolForge

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 34131828
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3-(benzenesulfonamido)benzoate
CID 7247748
[2-(4-nitroanilino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate
CID 42967784
[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 55398552
N-methoxy-3-[(4-methoxyphenyl)sulfamoyl]benzamide
CID 17421680
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 2584155
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(methylsulfamoyl)benzoate
CID 2417052
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 29183951
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 3-[(4-fluorophenyl)sulfamoyl]benzoate
CID 42967832
[2-[2-(4-methoxyphenyl)ethylamino]-2-oxoethyl] 3-(methylsulfamoyl)benzoate
CID 2607642
3-[[4-[(4-methoxyphenyl)sulfamoyl]phenyl]sulfamoyl]benzoic acid
CID 2414183

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate (CID 42968334) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is COc1ccc(NS(=O)(=O)c2cccc(C(=O)OCC(=O)NC(C)C(C)C)c2)cc1.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
The InChIKey is IRGYIVDZHANKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O6S/c1-14(2)15(3)22-20(24)13-29-21(25)16-6-5-7-19(12-16)30(26,27)23-17-8-10-18(28-4)11-9-17/h5-12,14-15,23H,13H2,1-4H3,(H,22,24).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate has a molecular weight of 434.51 g/mol, XLogP of 2.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 3-[(4-methoxyphenyl)sulfamoyl]benzoate is sourced from PubChem (CID 42968334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).