methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate

C20H18N2O4S — CID 1352622

IUPACmethyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O4S/c1-26-20(23)17-12-10-16(11-13-17)15-22(19-9-5-6-14-21-19)27(24,25)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyNXSFQHNKHVQUNQ-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.26
Rot. Bonds6

About methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate

methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate (PubChem CID 1352622) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate
PubChem CID1352622
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Namemethyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C20H18N2O4S/c1-26-20(23)17-12-10-16(11-13-17)15-22(19-9-5-6-14-21-19)27(24,25)18-7-3-2-4-8-18/h2-14H,15H2,1H3
InChIKeyNXSFQHNKHVQUNQ-UHFFFAOYSA-N
XLogP3.26
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate (CID 1352622) is methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate is COC(=O)c1ccc(CN(c2ccccn2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate?
The InChIKey is NXSFQHNKHVQUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-26-20(23)17-12-10-16(11-13-17)15-22(19-9-5-6-14-21-19)27(24,25)18-7-3-2-4-8-18/h2-14H,15H2,1H3.
What are the key properties of methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate?
methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate has a molecular weight of 382.44 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzenesulfonyl(pyridin-2-yl)amino]methyl]benzoate is sourced from PubChem (CID 1352622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).