methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate

C20H26N2O4S — CID 119976076

IUPACmethyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCC(N)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H26N2O4S/c1-14(2)16-7-9-17(10-8-16)19(21)12-22-27(24,25)13-15-5-4-6-18(11-15)20(23)26-3/h4-11,14,19,22H,12-13,21H2,1-3H3
InChIKeyORSSQSGKABCDAM-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.72
Rot. Bonds8

About methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate

methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate (PubChem CID 119976076) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
PubChem CID119976076
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Namemethyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate
SMILESCOC(=O)c1cccc(CS(=O)(=O)NCC(N)c2ccc(C(C)C)cc2)c1
InChIInChI=1S/C20H26N2O4S/c1-14(2)16-7-9-17(10-8-16)19(21)12-22-27(24,25)13-15-5-4-6-18(11-15)20(23)26-3/h4-11,14,19,22H,12-13,21H2,1-3H3
InChIKeyORSSQSGKABCDAM-UHFFFAOYSA-N
XLogP2.72
TPSA98.49 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 ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate with MolForge

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Related Compounds

methyl 3-[(2-hydroxy-3-methylbutyl)sulfamoylmethyl]benzoate
CID 115754965
methyl 3-(3-aminopropylsulfamoylmethyl)benzoate
CID 43605718
methyl 3-[(2-amino-2-oxoethoxy)sulfamoylmethyl]benzoate
CID 115992108
methyl 3-(tert-butylsulfamoylmethyl)benzoate
CID 62065364
(2R)-3-hydroxy-2-[(3-methoxycarbonylphenyl)methylsulfonylamino]propanoic acid
CID 80755909
sodium (3-methoxycarbonylphenyl)methanesulfonate
CID 112705013
methyl 3-[(1R)-1-amino-3-methylbutyl]benzoate
CID 171213747
methyl 3-[[2-[4-fluoro-2,6-di(propan-2-yl)phenyl]acetyl]sulfamoylmethyl]benzoate
CID 164820756
methyl 3-(1-aminopropan-2-yl)benzoate
CID 69047814
N-[2-amino-2-(4-propan-2-ylphenyl)ethyl]-1-(4-nitrophenyl)methanesulfonamide
CID 119976062
methyl 3-(1-hydroxypentan-3-ylsulfamoylmethyl)benzoate
CID 115755172
methyl 5-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoyl]-2-methylfuran-3-carboxylate;hydrochloride
CID 119976049

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate?
The IUPAC name of methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate (CID 119976076) is methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate.
What is the SMILES notation for methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate?
The canonical SMILES for methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate is COC(=O)c1cccc(CS(=O)(=O)NCC(N)c2ccc(C(C)C)cc2)c1.
What is the InChIKey of methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate?
The InChIKey is ORSSQSGKABCDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-14(2)16-7-9-17(10-8-16)19(21)12-22-27(24,25)13-15-5-4-6-18(11-15)20(23)26-3/h4-11,14,19,22H,12-13,21H2,1-3H3.
What are the key properties of methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate?
methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate has a molecular weight of 390.51 g/mol, XLogP of 2.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-amino-2-(4-propan-2-ylphenyl)ethyl]sulfamoylmethyl]benzoate is sourced from PubChem (CID 119976076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).