methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate

C19H22N2O5S — CID 113071226

IUPACmethyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CCNC(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-4-6-15(7-5-14)18(22)20-12-13-21(27(3,24)25)17-10-8-16(9-11-17)19(23)26-2/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeyPUCVZYTYKUQFMN-UHFFFAOYSA-N
MW390.46 g/mol
LogP1.98
Rot. Bonds7

About methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate

methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate (PubChem CID 113071226) has the molecular formula C19H22N2O5S and a molecular weight of 390.46 g/mol. Its IUPAC name is methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
PubChem CID113071226
Molecular FormulaC19H22N2O5S
Molecular Weight390.46 g/mol
Exact Mass390.12
IUPAC Namemethyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate
SMILESCOC(=O)c1ccc(N(CCNC(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C19H22N2O5S/c1-14-4-6-15(7-5-14)18(22)20-12-13-21(27(3,24)25)17-10-8-16(9-11-17)19(23)26-2/h4-11H,12-13H2,1-3H3,(H,20,22)
InChIKeyPUCVZYTYKUQFMN-UHFFFAOYSA-N
XLogP1.98
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(methoxycarbonylamino)ethyl-methylsulfonylamino]benzoate
CID 113071235
methyl 4-[acetyl-[2-[(4-methylbenzoyl)amino]ethyl]amino]benzoate
CID 113062028
2-methoxy-N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113068703
N-[2-(3-chloro-N-methylsulfonylanilino)ethyl]-4-methylbenzamide
CID 113069873
N-[2-(4-acetyl-N-methylsulfonylanilino)ethyl]benzamide
CID 113071023
ethyl N-[2-(4-methyl-N-methylsulfonylanilino)ethyl]carbamate
CID 113068739
N-[2-[4-(dimethylamino)-N-methylsulfonylanilino]ethyl]-3,4-dimethylbenzamide
CID 113071294
N-[2-(3,5-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068979
ethyl 4-[methylsulfonyl-[2-(propanoylamino)ethyl]amino]benzoate
CID 113071784
4-tert-butyl-N-[2-(4-fluoro-N-methylsulfonylanilino)ethyl]benzamide
CID 113069749
N-[2-(2-chloro-N-methylsulfonylanilino)ethyl]-4-methylbenzamide
CID 113069814
N-[2-(3,4-dimethyl-N-methylsulfonylanilino)ethyl]-4-fluorobenzamide
CID 113068914

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate?
The IUPAC name of methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate (CID 113071226) is methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate?
The canonical SMILES for methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate is COC(=O)c1ccc(N(CCNC(=O)c2ccc(C)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate?
The InChIKey is PUCVZYTYKUQFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O5S/c1-14-4-6-15(7-5-14)18(22)20-12-13-21(27(3,24)25)17-10-8-16(9-11-17)19(23)26-2/h4-11H,12-13H2,1-3H3,(H,20,22).
What are the key properties of methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate?
methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate has a molecular weight of 390.46 g/mol, XLogP of 1.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methylbenzoyl)amino]ethyl-methylsulfonylamino]benzoate is sourced from PubChem (CID 113071226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).