[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

C16H23ClN2O6S — CID 55391757

IUPAC[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)C(C)C)ccc1Cl
InChIInChI=1S/C16H23ClN2O6S/c1-10(2)11(3)18-15(20)9-25-16(21)12-6-7-13(17)14(8-12)26(22,23)19(4)24-5/h6-8,10-11H,9H2,1-5H3,(H,18,20)
InChIKeyILJNKYFMLQHGPS-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.84
Rot. Bonds8

About [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate

[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 55391757) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID55391757
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Name[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)C(C)C)ccc1Cl
InChIInChI=1S/C16H23ClN2O6S/c1-10(2)11(3)18-15(20)9-25-16(21)12-6-7-13(17)14(8-12)26(22,23)19(4)24-5/h6-8,10-11H,9H2,1-5H3,(H,18,20)
InChIKeyILJNKYFMLQHGPS-UHFFFAOYSA-N
XLogP1.84
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(cyclopropylsulfamoyl)benzoate
CID 8672231
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738377
[(2S)-3-oxobutan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722317
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 4-methoxy-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631230
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722327
[2-(1-methoxypropan-2-ylamino)-2-oxoethyl] 4-chloro-3-methylsulfonylbenzoate
CID 55312037
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 55391757) is [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CON(C)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(C)C(C)C)ccc1Cl.
What is the InChIKey of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is ILJNKYFMLQHGPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O6S/c1-10(2)11(3)18-15(20)9-25-16(21)12-6-7-13(17)14(8-12)26(22,23)19(4)24-5/h6-8,10-11H,9H2,1-5H3,(H,18,20).
What are the key properties of [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 406.89 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 55391757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).