methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate

C21H25ClN2O4S — CID 112828563

IUPACmethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CCN1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-28-21(25)17-9-3-6-12-20(17)29(26,27)24(19-11-5-4-10-18(19)22)16-15-23-13-7-2-8-14-23/h3-6,9-12H,2,7-8,13-16H2,1H3
InChIKeyNJBXUTHGLAWKLT-UHFFFAOYSA-N
MW436.96 g/mol
LogP3.81
Rot. Bonds7

About methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate

methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate (PubChem CID 112828563) has the molecular formula C21H25ClN2O4S and a molecular weight of 436.96 g/mol. Its IUPAC name is methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate
PubChem CID112828563
Molecular FormulaC21H25ClN2O4S
Molecular Weight436.96 g/mol
Exact Mass436.12
IUPAC Namemethyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CCN1CCCCC1)c1ccccc1Cl
InChIInChI=1S/C21H25ClN2O4S/c1-28-21(25)17-9-3-6-12-20(17)29(26,27)24(19-11-5-4-10-18(19)22)16-15-23-13-7-2-8-14-23/h3-6,9-12H,2,7-8,13-16H2,1H3
InChIKeyNJBXUTHGLAWKLT-UHFFFAOYSA-N
XLogP3.81
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.96
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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methyl 2-(azepan-1-ylmethyl)benzoate
CID 28748836
2-piperidin-1-ylethyl 2-chlorobenzoate;hydrochloride
CID 6602660
methyl N-phenyl-N-(2-pyrrolidin-1-ylethyl)carbamate
CID 142235373
methyl 2-[ethyl-(2-hydroxy-2-methylpropyl)sulfamoyl]benzoate
CID 79378680
methyl 2-[3-methoxypropyl(methyl)sulfamoyl]benzoate
CID 103628065
methyl 2-[2-methoxyethyl(propan-2-yl)sulfamoyl]benzoate
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methyl 2-[2-methylpropyl(propan-2-yl)sulfamoyl]benzoate
CID 103833460

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate (CID 112828563) is methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(CCN1CCCCC1)c1ccccc1Cl.
What is the InChIKey of methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate?
The InChIKey is NJBXUTHGLAWKLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O4S/c1-28-21(25)17-9-3-6-12-20(17)29(26,27)24(19-11-5-4-10-18(19)22)16-15-23-13-7-2-8-14-23/h3-6,9-12H,2,7-8,13-16H2,1H3.
What are the key properties of methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate?
methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate has a molecular weight of 436.96 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-chlorophenyl)-(2-piperidin-1-ylethyl)sulfamoyl]benzoate is sourced from PubChem (CID 112828563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).