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

C16H23ClN2O6S — CID 8631224

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C16H23ClN2O6S/c1-6-16(2,3)18-14(20)10-25-15(21)11-7-8-12(17)13(9-11)26(22,23)19(4)24-5/h7-9H,6,10H2,1-5H3,(H,18,20)
InChIKeyHENGVHGLHLDXRJ-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.98
Rot. Bonds8

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

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8631224) has the molecular formula C16H23ClN2O6S and a molecular weight of 406.89 g/mol. Its IUPAC name is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8631224
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1
InChIInChI=1S/C16H23ClN2O6S/c1-6-16(2,3)18-14(20)10-25-15(21)11-7-8-12(17)13(9-11)26(22,23)19(4)24-5/h7-9H,6,10H2,1-5H3,(H,18,20)
InChIKeyHENGVHGLHLDXRJ-UHFFFAOYSA-N
XLogP1.98
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 ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
CID 8645352
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 55391757
[2-(4-chloroanilino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738423
[2-[(2-methoxyphenyl)methylamino]-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738377
4-chloro-3-[methoxy(methyl)sulfamoyl]-N-(2,4,4-trimethylpentan-2-yl)benzamide
CID 55538385
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-(diethylsulfamoyl)-4-fluorobenzoate
CID 55398929
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 27738707
2-phenoxyethyl 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722281
(4-methoxycarbonylphenyl) 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 9192150
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8722333
[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate (CID 8631224) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is CCC(C)(C)NC(=O)COC(=O)c1ccc(Cl)c(S(=O)(=O)N(C)OC)c1.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is HENGVHGLHLDXRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O6S/c1-6-16(2,3)18-14(20)10-25-15(21)11-7-8-12(17)13(9-11)26(22,23)19(4)24-5/h7-9H,6,10H2,1-5H3,(H,18,20).
What are the key properties of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate has a molecular weight of 406.89 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8631224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).