ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate

C22H28N2O6S — CID 3554898

IUPACethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)CC(C)C)cc1
InChIInChI=1S/C22H28N2O6S/c1-5-29-21(25)18-8-10-19(11-9-18)23-22(26)24(14-16(2)3)15-17-6-12-20(13-7-17)30-31(4,27)28/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)
InChIKeyLVSATTIIBSYFKW-UHFFFAOYSA-N
MW448.54 g/mol
LogP3.89
Rot. Bonds9

About ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate

ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate (PubChem CID 3554898) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
PubChem CID3554898
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC Nameethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)CC(C)C)cc1
InChIInChI=1S/C22H28N2O6S/c1-5-29-21(25)18-8-10-19(11-9-18)23-22(26)24(14-16(2)3)15-17-6-12-20(13-7-17)30-31(4,27)28/h6-13,16H,5,14-15H2,1-4H3,(H,23,26)
InChIKeyLVSATTIIBSYFKW-UHFFFAOYSA-N
XLogP3.89
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[3-[[(4-ethylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4181322
ethyl 4-methylsulfonyloxybenzoate
CID 87275831
[4-[[(3-cyanophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 46123286
[4-[[(2-fluorophenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4182567
[4-[[butyl-[(4-ethoxyphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 5179532
[4-[[2-methylpropyl-(4-phenylbenzoyl)amino]methyl]phenyl] methanesulfonate
CID 4054762
[4-[[2-methylpropyl(nonanoyl)amino]methyl]phenyl] methanesulfonate
CID 42776013
[4-[[[(2S)-butan-2-yl]-[(4-propan-2-ylphenyl)carbamoyl]amino]methyl]phenyl] methanesulfonate
CID 7238726
[4-[[(4-ethylbenzoyl)-propan-2-ylamino]methyl]phenyl] methanesulfonate
CID 4046636
[4-[[3-methylbutanoyl(3-methylbutyl)amino]methyl]phenyl] methanesulfonate
CID 5133124
[4-[[(2,2-diphenylacetyl)-(2-methylpropyl)amino]methyl]phenyl] methanesulfonate
CID 4167850
ethyl 4-[[(4-fluorophenyl)carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53091787

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate (CID 3554898) is ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)N(Cc2ccc(OS(C)(=O)=O)cc2)CC(C)C)cc1.
What is the InChIKey of ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate?
The InChIKey is LVSATTIIBSYFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-5-29-21(25)18-8-10-19(11-9-18)23-22(26)24(14-16(2)3)15-17-6-12-20(13-7-17)30-31(4,27)28/h6-13,16H,5,14-15H2,1-4H3,(H,23,26).
What are the key properties of ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate?
ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate has a molecular weight of 448.54 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-methylpropyl-[(4-methylsulfonyloxyphenyl)methyl]carbamoyl]amino]benzoate is sourced from PubChem (CID 3554898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).