[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

C16H22ClN3O6S — CID 7878775

IUPAC[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C16H22ClN3O6S/c1-5-10(2)18-16(23)19-14(21)9-26-15(22)12-8-11(6-7-13(12)17)27(24,25)20(3)4/h6-8,10H,5,9H2,1-4H3,(H2,18,19,21,23)/t10-/m0/s1
InChIKeyQTOWHDRACWCMAS-JTQLQIEISA-N
MW419.89 g/mol
LogP1.37
Rot. Bonds7

About [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate

[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (PubChem CID 7878775) has the molecular formula C16H22ClN3O6S and a molecular weight of 419.89 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
PubChem CID7878775
Molecular FormulaC16H22ClN3O6S
Molecular Weight419.89 g/mol
Exact Mass419.09
IUPAC Name[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
SMILESCC[C@H](C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl
InChIInChI=1S/C16H22ClN3O6S/c1-5-10(2)18-16(23)19-14(21)9-26-15(22)12-8-11(6-7-13(12)17)27(24,25)20(3)4/h6-8,10H,5,9H2,1-4H3,(H2,18,19,21,23)/t10-/m0/s1
InChIKeyQTOWHDRACWCMAS-JTQLQIEISA-N
XLogP1.37
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.89
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 7878774
[2-oxo-2-(pentan-2-ylamino)ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 18075378
[2-[[(2R)-butan-2-yl]carbamoylamino]-2-oxoethyl] 3-(dimethylsulfamoyl)benzoate
CID 7960790
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-fluorobenzoate
CID 7976213
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 2696088
[2-oxo-2-[[(1R)-1-phenylethyl]amino]ethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524366
(2-benzamido-2-oxoethyl) 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523778
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chlorobenzoate
CID 7775896
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599121
[2-(2,4-dichloroanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2524372
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 2599155
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-(dimethylsulfamoyl)-2-morpholin-4-ylbenzoate
CID 7883894

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate (CID 7878775) is [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is CC[C@H](C)NC(=O)NC(=O)COC(=O)c1cc(S(=O)(=O)N(C)C)ccc1Cl.
What is the InChIKey of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
The InChIKey is QTOWHDRACWCMAS-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22ClN3O6S/c1-5-10(2)18-16(23)19-14(21)9-26-15(22)12-8-11(6-7-13(12)17)27(24,25)20(3)4/h6-8,10H,5,9H2,1-4H3,(H2,18,19,21,23)/t10-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate?
[2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate has a molecular weight of 419.89 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]carbamoylamino]-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate is sourced from PubChem (CID 7878775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).