[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate

C21H26N2O5S — CID 7829829

IUPAC[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-15(2)13-22-20(24)14-28-21(25)18-10-7-11-19(12-18)29(26,27)23-16(3)17-8-5-4-6-9-17/h4-12,15-16,23H,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyQJEITWNAHCBBMB-INIZCTEOSA-N
MW418.52 g/mol
LogP2.66
Rot. Bonds9

About [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate

[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate (PubChem CID 7829829) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate.

Molecular Properties

Compound Name[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
PubChem CID7829829
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
SMILESCC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c1
InChIInChI=1S/C21H26N2O5S/c1-15(2)13-22-20(24)14-28-21(25)18-10-7-11-19(12-18)29(26,27)23-16(3)17-8-5-4-6-9-17/h4-12,15-16,23H,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1
InChIKeyQJEITWNAHCBBMB-INIZCTEOSA-N
XLogP2.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate with MolForge

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-[[(1R)-1-phenylethyl]sulfamoyl]benzoate
CID 7829811
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 3-(1-phenylethylsulfamoyl)benzoate
CID 42902900
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
3-pyridin-3-ylpropyl 3-(1-phenylethylsulfamoyl)benzoate
CID 78835869
[2-(2-methylpropylamino)-2-oxoethyl] 3-fluorobenzoate
CID 4125940
[2-(2-methylpropylamino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836765
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55402128
[2-(2-methylpropylamino)-2-oxoethyl] 4-[[(2R)-butan-2-yl]sulfamoyl]benzoate
CID 7828228
[2-(2-methylpropylamino)-2-oxoethyl] 3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 16525930
N-[(2R)-2-(ethylamino)propyl]-3-(1-phenylethylsulfamoyl)benzamide
CID 120655257
bis[2-(2-methylpropylamino)-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7775398
N-[2-(methylamino)ethyl]-3-(1-phenylethylsulfamoyl)benzamide;hydrochloride
CID 119501867

Frequently Asked Questions

What is the IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate?
The IUPAC name of [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate (CID 7829829) is [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate.
What is the SMILES notation for [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate?
The canonical SMILES for [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate is CC(C)CNC(=O)COC(=O)c1cccc(S(=O)(=O)N[C@@H](C)c2ccccc2)c1.
What is the InChIKey of [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate?
The InChIKey is QJEITWNAHCBBMB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-15(2)13-22-20(24)14-28-21(25)18-10-7-11-19(12-18)29(26,27)23-16(3)17-8-5-4-6-9-17/h4-12,15-16,23H,13-14H2,1-3H3,(H,22,24)/t16-/m0/s1.
What are the key properties of [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate?
[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate has a molecular weight of 418.52 g/mol, XLogP of 2.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate is sourced from PubChem (CID 7829829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).