[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

C19H28ClN3O6S — CID 16521865

IUPAC[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1Cl
InChIInChI=1S/C19H28ClN3O6S/c1-5-23(6-2)30(27,28)16-11-14(7-8-15(16)20)18(25)29-12-17(24)22-19(26)21-10-9-13(3)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,21,22,24,26)
InChIKeyMSEGBBAYHFMYME-UHFFFAOYSA-N
MW461.97 g/mol
LogP2.40
Rot. Bonds10

About [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate

[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (PubChem CID 16521865) has the molecular formula C19H28ClN3O6S and a molecular weight of 461.97 g/mol. Its IUPAC name is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
PubChem CID16521865
Molecular FormulaC19H28ClN3O6S
Molecular Weight461.97 g/mol
Exact Mass461.14
IUPAC Name[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
SMILESCCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1Cl
InChIInChI=1S/C19H28ClN3O6S/c1-5-23(6-2)30(27,28)16-11-14(7-8-15(16)20)18(25)29-12-17(24)22-19(26)21-10-9-13(3)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,21,22,24,26)
InChIKeyMSEGBBAYHFMYME-UHFFFAOYSA-N
XLogP2.40
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.97
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510512
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2640683
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] 4-chloro-3-sulfamoylbenzoate
CID 2615149
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313748
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510458
[2-(3-chloroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510805
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 55313740
[2-(4-chlorophenyl)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510708
[2-(cyclohexylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510844
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 3,4-dimethoxybenzoate
CID 2591432
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate
CID 2510780
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 2630424

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The IUPAC name of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate (CID 16521865) is [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate.
What is the SMILES notation for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The canonical SMILES for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is CCN(CC)S(=O)(=O)c1cc(C(=O)OCC(=O)NC(=O)NCCC(C)C)ccc1Cl.
What is the InChIKey of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
The InChIKey is MSEGBBAYHFMYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O6S/c1-5-23(6-2)30(27,28)16-11-14(7-8-15(16)20)18(25)29-12-17(24)22-19(26)21-10-9-13(3)4/h7-8,11,13H,5-6,9-10,12H2,1-4H3,(H2,21,22,24,26).
What are the key properties of [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate?
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate has a molecular weight of 461.97 g/mol, XLogP of 2.40, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 4-chloro-3-(diethylsulfamoyl)benzoate is sourced from PubChem (CID 16521865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).