methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate

C20H26N2O4S — CID 56541636

IUPACmethyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-15(16-8-6-5-7-9-16)22-20(2,3)14-21-27(24,25)18-12-10-17(11-13-18)19(23)26-4/h5-13,15,21-22H,14H2,1-4H3
InChIKeyOCBUWHNVBVTVCK-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.88
Rot. Bonds8

About methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate

methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate (PubChem CID 56541636) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
PubChem CID56541636
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)cc1
InChIInChI=1S/C20H26N2O4S/c1-15(16-8-6-5-7-9-16)22-20(2,3)14-21-27(24,25)18-12-10-17(11-13-18)19(23)26-4/h5-13,15,21-22H,14H2,1-4H3
InChIKeyOCBUWHNVBVTVCK-UHFFFAOYSA-N
XLogP2.88
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate with MolForge

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Related Compounds

dimethyl 5-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzene-1,3-dicarboxylate
CID 56541841
4-ethyl-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541912
ethyl 3-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate
CID 56541670
methyl 4-[(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 65113818
N-[2-methyl-2-(1-phenylethylamino)propyl]-2-methylsulfonylbenzenesulfonamide
CID 56541430
4-chloro-3-cyano-N-[2-methyl-2-(1-phenylethylamino)propyl]benzenesulfonamide
CID 56541530
methyl 4-[[(2S)-2-benzyl-3-hydroxypropyl]sulfamoyl]benzoate
CID 96999453
[2-oxo-2-(1-phenylethylamino)ethyl] 4-(ethylsulfamoyl)benzoate
CID 18085655
4-[(4-methoxycarbonylphenyl)sulfonylamino]-2-methylbutanoic acid
CID 80537799
2-methyl-N-[2-methyl-2-(1-phenylethylamino)propyl]-3-nitrobenzenesulfonamide
CID 56541434
methyl 4-[[2-methyl-3-(methylamino)propyl]sulfamoyl]benzoate
CID 115302902
methyl 4-(1-hydroxypropan-2-ylsulfamoyl)benzoate
CID 43476805

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
The IUPAC name of methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate (CID 56541636) is methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NCC(C)(C)NC(C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
The InChIKey is OCBUWHNVBVTVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-15(16-8-6-5-7-9-16)22-20(2,3)14-21-27(24,25)18-12-10-17(11-13-18)19(23)26-4/h5-13,15,21-22H,14H2,1-4H3.
What are the key properties of methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate?
methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate has a molecular weight of 390.51 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-methyl-2-(1-phenylethylamino)propyl]sulfamoyl]benzoate is sourced from PubChem (CID 56541636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).