methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate

C14H19ClN2O4S — CID 119968783

IUPACmethyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)NCC1CCCNC1
InChIInChI=1S/C14H19ClN2O4S/c1-21-14(18)12-5-4-11(15)7-13(12)22(19,20)17-9-10-3-2-6-16-8-10/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3
InChIKeyNEORFSSSWZWRJE-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.40
Rot. Bonds5

About methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate

methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate (PubChem CID 119968783) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
PubChem CID119968783
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Namemethyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate
SMILESCOC(=O)c1ccc(Cl)cc1S(=O)(=O)NCC1CCCNC1
InChIInChI=1S/C14H19ClN2O4S/c1-21-14(18)12-5-4-11(15)7-13(12)22(19,20)17-9-10-3-2-6-16-8-10/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3
InChIKeyNEORFSSSWZWRJE-UHFFFAOYSA-N
XLogP1.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119968782
methyl 4-chloro-2-(2-piperidin-3-ylethylsulfamoyl)benzoate
CID 119979722
5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120893998
5-chloro-2-methoxy-N,N-dimethyl-3-(piperidin-3-ylmethylsulfamoyl)benzamide
CID 120893997
methyl 4-chloro-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722836
methyl 4-chloro-2-(piperidin-4-ylsulfamoyl)benzoate
CID 119960838
methyl 4-chloro-2-(2-piperazin-1-ylethylsulfamoyl)benzoate
CID 119966710
2-bromo-5-chloro-4-methoxy-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124686383
5-bromo-2-chloro-N-(piperidin-3-ylmethyl)benzenesulfonamide
CID 119968718
5-bromo-2-chloro-N-[[(3S)-piperidin-3-yl]methyl]benzenesulfonamide
CID 124698506
4-methoxy-2-methyl-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 119968409
4-bromo-5-chloro-2-fluoro-N-(piperidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120707871

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate?
The IUPAC name of methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate (CID 119968783) is methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate?
The canonical SMILES for methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate is COC(=O)c1ccc(Cl)cc1S(=O)(=O)NCC1CCCNC1.
What is the InChIKey of methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate?
The InChIKey is NEORFSSSWZWRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-21-14(18)12-5-4-11(15)7-13(12)22(19,20)17-9-10-3-2-6-16-8-10/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3.
What are the key properties of methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate?
methyl 4-chloro-2-(piperidin-3-ylmethylsulfamoyl)benzoate has a molecular weight of 346.84 g/mol, XLogP of 1.40, 5 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-3-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 119968783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).