ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate

C21H28N2O4S — CID 56541670

IUPACethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H28N2O4S/c1-5-27-20(24)18-12-9-13-19(14-18)28(25,26)22-15-21(3,4)23-16(2)17-10-7-6-8-11-17/h6-14,16,22-23H,5,15H2,1-4H3
InChIKeyUYHMSKVYXHLOGD-UHFFFAOYSA-N
MW404.53 g/mol
LogP3.27
Rot. Bonds9

About ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate

ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate (PubChem CID 56541670) has the molecular formula C21H28N2O4S and a molecular weight of 404.53 g/mol. Its IUPAC name is ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
PubChem CID56541670
Molecular FormulaC21H28N2O4S
Molecular Weight404.53 g/mol
Exact Mass404.18
IUPAC Nameethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
SMILESCCOC(=O)c1cccc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)c1
InChIInChI=1S/C21H28N2O4S/c1-5-27-20(24)18-12-9-13-19(14-18)28(25,26)22-15-21(3,4)23-16(2)17-10-7-6-8-11-17/h6-14,16,22-23H,5,15H2,1-4H3
InChIKeyUYHMSKVYXHLOGD-UHFFFAOYSA-N
XLogP3.27
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 56541841
methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541636
4-ethyl-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541912
ethyl 3-(2-methylbutan-2-ylsulfamoyl)benzoate
CID 60610967
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-(propylsulfamoyl)benzoate
CID 7537079
ethyl 3-(phenylsulfamoyl)benzoate
CID 100552593
4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541530
(2-methoxy-2-oxo-1-phenylethyl) 3-(ethylsulfamoyl)benzoate
CID 43023400
lithium 3-ethoxycarbonylbenzenesulfonate
CID 161286233
N-[2-methyl-2-(1-phenylethylamino)propyl]-2-methylsulfonylbenzenesulfonamide
CID 56541430
[2-(2-acetylhydrazinyl)-2-oxoethyl] 3-[[(1R)-1-phenylethyl]sulfamoyl]benzoate
CID 7829811
[2-(2-methylpropylamino)-2-oxoethyl] 3-[[(1S)-1-phenylethyl]sulfamoyl]benzoate
CID 7829829

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
The IUPAC name of ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate (CID 56541670) is ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate.
What is the SMILES notation for ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
The canonical SMILES for ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate is CCOC(=O)c1cccc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)c1.
What is the InChIKey of ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
The InChIKey is UYHMSKVYXHLOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S/c1-5-27-20(24)18-12-9-13-19(14-18)28(25,26)22-15-21(3,4)23-16(2)17-10-7-6-8-11-17/h6-14,16,22-23H,5,15H2,1-4H3.
What are the key properties of ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate has a molecular weight of 404.53 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate is sourced from PubChem (CID 56541670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).