[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate

C13H18N2O6S — CID 7467931

IUPAC[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C13H18N2O6S/c1-8(2)15-12(16)7-21-13(17)10-6-9(22(14,18)19)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,14,18,19)
InChIKeyZERWUKOULMNIMU-UHFFFAOYSA-N
MW330.36 g/mol
LogP0.02
Rot. Bonds6

About [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate

[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate (PubChem CID 7467931) has the molecular formula C13H18N2O6S and a molecular weight of 330.36 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
PubChem CID7467931
Molecular FormulaC13H18N2O6S
Molecular Weight330.36 g/mol
Exact Mass330.09
IUPAC Name[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
SMILESCOc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NC(C)C
InChIInChI=1S/C13H18N2O6S/c1-8(2)15-12(16)7-21-13(17)10-6-9(22(14,18)19)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,14,18,19)
InChIKeyZERWUKOULMNIMU-UHFFFAOYSA-N
XLogP0.02
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890501
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518490
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7890743
[2-[2-(5-chloro-2-methoxybenzoyl)hydrazinyl]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518351
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518395
2-methoxyethyl 2-methoxy-5-sulfamoylbenzoate
CID 27910852
[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 4848044
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 16518454
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate
CID 8569114
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] 2-methoxy-5-sulfamoylbenzoate
CID 7468025
2-methylpentyl 2-methoxy-5-sulfamoylbenzoate
CID 103286167
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 5-(azepan-1-ylsulfonyl)-2-methoxybenzoate
CID 55318428

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate?
The IUPAC name of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate (CID 7467931) is [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate is COc1ccc(S(N)(=O)=O)cc1C(=O)OCC(=O)NC(C)C.
What is the InChIKey of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate?
The InChIKey is ZERWUKOULMNIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O6S/c1-8(2)15-12(16)7-21-13(17)10-6-9(22(14,18)19)4-5-11(10)20-3/h4-6,8H,7H2,1-3H3,(H,15,16)(H2,14,18,19).
What are the key properties of [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate?
[2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate has a molecular weight of 330.36 g/mol, XLogP of 0.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylamino)ethyl] 2-methoxy-5-sulfamoylbenzoate is sourced from PubChem (CID 7467931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).