methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate

C21H19ClN2O4S — CID 58128955

IUPACmethyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-28-21(25)17-7-5-16(6-8-17)14-24(15-19-4-2-3-13-23-19)29(26,27)20-11-9-18(22)10-12-20/h2-13H,14-15H2,1H3
InChIKeyDFBFQKACKKCZOJ-UHFFFAOYSA-N
MW430.91 g/mol
LogP3.91
Rot. Bonds7

About methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate

methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate (PubChem CID 58128955) has the molecular formula C21H19ClN2O4S and a molecular weight of 430.91 g/mol. Its IUPAC name is methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
PubChem CID58128955
Molecular FormulaC21H19ClN2O4S
Molecular Weight430.91 g/mol
Exact Mass430.08
IUPAC Namemethyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O4S/c1-28-21(25)17-7-5-16(6-8-17)14-24(15-19-4-2-3-13-23-19)29(26,27)20-11-9-18(22)10-12-20/h2-13H,14-15H2,1H3
InChIKeyDFBFQKACKKCZOJ-UHFFFAOYSA-N
XLogP3.91
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.91
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate with MolForge

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Related Compounds

4-chloro-N-[[4-[2-(3-methylsulfonylpropylsulfonyl)acetyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129016
N-[1-(4-chlorophenyl)cyclopropyl]-4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzamide
CID 58128904
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-cyclopropylsulfonylbenzamide
CID 58129059
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-naphthalen-2-ylbenzamide
CID 58128885
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-[1-(4-methylphenyl)cyclopropyl]benzamide
CID 143874486
2-[[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoyl]amino]-2-pyridin-4-ylacetic acid
CID 58129131
4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]-N-quinolin-6-ylbenzamide
CID 58129149
methyl 4-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]benzoate
CID 26057385
4-chloro-N-[[4-[2-oxo-2-(1-phenylcyclopropyl)ethyl]phenyl]methyl]-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 58129209
methyl 4-[[2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]acetyl]amino]benzoate
CID 1021052
tert-butyl N-[(1R)-2-[4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]anilino]-2-oxo-1-phenylethyl]carbamate
CID 70792741
4-[[4-[(1-phenylcyclopropyl)carbamoyl]phenyl]methyl-(pyridin-2-ylmethyl)sulfamoyl]benzoic acid
CID 58128855

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate (CID 58128955) is methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(Cc2ccccn2)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate?
The InChIKey is DFBFQKACKKCZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O4S/c1-28-21(25)17-7-5-16(6-8-17)14-24(15-19-4-2-3-13-23-19)29(26,27)20-11-9-18(22)10-12-20/h2-13H,14-15H2,1H3.
What are the key properties of methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate?
methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate has a molecular weight of 430.91 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(4-chlorophenyl)sulfonyl-(pyridin-2-ylmethyl)amino]methyl]benzoate is sourced from PubChem (CID 58128955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).