methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate

C22H22N2O4S — CID 71796624

IUPACmethyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C22H22N2O4S/c1-28-22(25)19-10-12-21(13-11-19)29(26,27)24(17-20-9-5-6-15-23-20)16-14-18-7-3-2-4-8-18/h2-13,15H,14,16-17H2,1H3
InChIKeyYZBUADYYTGMWEA-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.30
Rot. Bonds8

About methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate

methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate (PubChem CID 71796624) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate
PubChem CID71796624
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Namemethyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1
InChIInChI=1S/C22H22N2O4S/c1-28-22(25)19-10-12-21(13-11-19)29(26,27)24(17-20-9-5-6-15-23-20)16-14-18-7-3-2-4-8-18/h2-13,15H,14,16-17H2,1H3
InChIKeyYZBUADYYTGMWEA-UHFFFAOYSA-N
XLogP3.30
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(Pyridin-3-ylmethyl)-sulfamoyl]-benzoic acid
CID 764036
Ethyl 4-[4-(pyridine-2-carbonyl)piperazin-1-yl]sulfonylbenzoate
CID 2107828
3-[[4-(Pyridin-4-ylmethyl)phenyl]sulfamoyl]benzoic acid
CID 4848534
Methyl 4-{[(phenylsulfonyl)(2-pyridinyl)amino]methyl}benzoate
CID 1352622
3-(Pyridin-4-yl)propyl 4-(morpholinosulfonyl)benzoate
CID 1918147
Ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
CID 3890303
Methyl 4-[(5-piperidin-1-ylsulfonyl-2-pyridinyl)sulfanylmethyl]benzoate
CID 7759319
Methyl 2-[4-(pyridin-2-ylmethylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 9414405
4-(4-Methanesulfonyl-phenyl)-6-phenyl-3-pyridin-3-yl-pyran-2-one
CID 11235066
4-(4-Fluorophenyl)-2-(4-methylphenyl)sulfonyl-3-pyridin-4-yl-1,2-oxazol-5-one
CID 24829378
Ethyl 5-(4-fluorophenyl)-1-(4-sulfamoylphenyl)pyrrole-3-carboxylate
CID 162671581
Ethyl 4-({4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}sulfonyl)benzoate
CID 2520057

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate (CID 71796624) is methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)N(CCc2ccccc2)Cc2ccccn2)cc1.
What is the InChIKey of methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate?
The InChIKey is YZBUADYYTGMWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-28-22(25)19-10-12-21(13-11-19)29(26,27)24(17-20-9-5-6-15-23-20)16-14-18-7-3-2-4-8-18/h2-13,15H,14,16-17H2,1H3.
What are the key properties of methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate?
methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate has a molecular weight of 410.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-phenylethyl(pyridin-2-ylmethyl)sulfamoyl]benzoate is sourced from PubChem (CID 71796624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).