methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate

C24H26N2O4S — CID 18511975

IUPACmethyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C24H26N2O4S/c1-18-22(25-31(3,28)29)10-7-11-23(18)26(16-19-8-5-4-6-9-19)17-20-12-14-21(15-13-20)24(27)30-2/h4-15,25H,16-17H2,1-3H3
InChIKeyGXTYCQMYWOWVJG-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.36
Rot. Bonds8

About methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate

methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate (PubChem CID 18511975) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate
PubChem CID18511975
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC Namemethyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1
InChIInChI=1S/C24H26N2O4S/c1-18-22(25-31(3,28)29)10-7-11-23(18)26(16-19-8-5-4-6-9-19)17-20-12-14-21(15-13-20)24(27)30-2/h4-15,25H,16-17H2,1-3H3
InChIKeyGXTYCQMYWOWVJG-UHFFFAOYSA-N
XLogP4.36
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate?
The IUPAC name of methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate (CID 18511975) is methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate?
The canonical SMILES for methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccccc2)c2cccc(NS(C)(=O)=O)c2C)cc1.
What is the InChIKey of methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate?
The InChIKey is GXTYCQMYWOWVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-18-22(25-31(3,28)29)10-7-11-23(18)26(16-19-8-5-4-6-9-19)17-20-12-14-21(15-13-20)24(27)30-2/h4-15,25H,16-17H2,1-3H3.
What are the key properties of methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate?
methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate has a molecular weight of 438.55 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[N-benzyl-3-(methanesulfonamido)-2-methylanilino]methyl]benzoate is sourced from PubChem (CID 18511975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).