methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate

C13H17ClN2O4S — CID 119960838

IUPACmethyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)NC1CCNCC1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)11-3-2-9(14)8-12(11)21(18,19)16-10-4-6-15-7-5-10/h2-3,8,10,15-16H,4-7H2,1H3
InChIKeyJPEZMEPECZFBTE-UHFFFAOYSA-N
MW332.81 g/mol
LogP1.16
Rot. Bonds4

About methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate

methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate (PubChem CID 119960838) has the molecular formula C13H17ClN2O4S and a molecular weight of 332.81 g/mol. Its IUPAC name is methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
PubChem CID119960838
Molecular FormulaC13H17ClN2O4S
Molecular Weight332.81 g/mol
Exact Mass332.06
IUPAC Namemethyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)NC1CCNCC1
InChIInChI=1S/C13H17ClN2O4S/c1-20-13(17)11-3-2-9(14)8-12(11)21(18,19)16-10-4-6-15-7-5-10/h2-3,8,10,15-16H,4-7H2,1H3
InChIKeyJPEZMEPECZFBTE-UHFFFAOYSA-N
XLogP1.16
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
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methyl 4-chloro-3-(piperidin-4-ylsulfamoyl)benzoate
CID 43603231
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
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methyl 4-chloro-2-(2-piperazin-1-ylethylsulfamoyl)benzoate
CID 119966710
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968782
methyl 3-methoxy-4-(piperidin-4-ylsulfamoyl)benzoate
CID 120706280
methyl 4-chloro-2-(2-piperidin-3-ylethylsulfamoyl)benzoate
CID 119979722
methyl 4-fluoro-2-(oxan-4-ylsulfamoyl)benzoate
CID 103833498
methyl 3-chloro-4-(pyrrolidin-3-ylsulfamoyl)benzoate
CID 119967067
methyl 5-chloro-2-piperidin-4-ylbenzoate
CID 59662176
N-(azepan-4-yl)-4-chloro-2-fluorobenzenesulfonamide
CID 107172937
2-chloro-5-methoxy-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960534

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate?
The IUPAC name of methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate (CID 119960838) is methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate is COC(=O)c1ccc(Cl)cc1S(=O)(=O)NC1CCNCC1.
What is the InChIKey of methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate?
The InChIKey is JPEZMEPECZFBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O4S/c1-20-13(17)11-3-2-9(14)8-12(11)21(18,19)16-10-4-6-15-7-5-10/h2-3,8,10,15-16H,4-7H2,1H3.
What are the key properties of methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate?
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate has a molecular weight of 332.81 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate is sourced from PubChem (CID 119960838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).