[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate

C16H23ClN2O6S — CID 8645352

IUPAC[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Cl
InChIInChI=1S/C16H23ClN2O6S/c1-6-16(2,3)18-14(20)10-25-15(21)12-9-11(7-8-13(12)17)26(22,23)19(4)24-5/h7-9H,6,10H2,1-5H3,(H,18,20)
InChIKeyFJVTZILBXYBDFT-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.98
Rot. Bonds8

About [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate

[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate (PubChem CID 8645352) 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] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
PubChem CID8645352
Molecular FormulaC16H23ClN2O6S
Molecular Weight406.89 g/mol
Exact Mass406.10
IUPAC Name[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate
SMILESCCC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Cl
InChIInChI=1S/C16H23ClN2O6S/c1-6-16(2,3)18-14(20)10-25-15(21)12-9-11(7-8-13(12)17)26(22,23)19(4)24-5/h7-9H,6,10H2,1-5H3,(H,18,20)
InChIKeyFJVTZILBXYBDFT-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] 4-chloro-3-[methoxy(methyl)sulfamoyl]benzoate
CID 8631224
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 5-(diethylsulfamoyl)-2-fluorobenzoate
CID 8625969
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 2502676
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
[2-(ethoxycarbonylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510081
[2-(dimethylamino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 7981376
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
(2-benzamido-2-oxoethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523778
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878775
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878774
[2-(methoxycarbonylamino)-2-oxoethyl] 2-chloro-5-methylsulfonylbenzoate
CID 7725690
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-(diethylsulfamoyl)benzoate
CID 2510257

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
The IUPAC name of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate (CID 8645352) is [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate is CCC(C)(C)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)OC)ccc1Cl.
What is the InChIKey of [2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
The InChIKey is FJVTZILBXYBDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O6S/c1-6-16(2,3)18-14(20)10-25-15(21)12-9-11(7-8-13(12)17)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] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate?
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 2-chloro-5-[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] 2-chloro-5-[methoxy(methyl)sulfamoyl]benzoate is sourced from PubChem (CID 8645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).