methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate

C14H19ClN2O4S — CID 120724810

IUPACmethyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCNCC2C)cc1Cl
InChIInChI=1S/C14H19ClN2O4S/c1-9-8-16-6-5-13(9)17-22(19,20)10-3-4-11(12(15)7-10)14(18)21-2/h3-4,7,9,13,16-17H,5-6,8H2,1-2H3
InChIKeyCLKUMMIFUCSZOX-UHFFFAOYSA-N
MW346.84 g/mol
LogP1.40
Rot. Bonds4

About methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate

methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate (PubChem CID 120724810) has the molecular formula C14H19ClN2O4S and a molecular weight of 346.84 g/mol. Its IUPAC name is methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate
PubChem CID120724810
Molecular FormulaC14H19ClN2O4S
Molecular Weight346.84 g/mol
Exact Mass346.08
IUPAC Namemethyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)NC2CCNCC2C)cc1Cl
InChIInChI=1S/C14H19ClN2O4S/c1-9-8-16-6-5-13(9)17-22(19,20)10-3-4-11(12(15)7-10)14(18)21-2/h3-4,7,9,13,16-17H,5-6,8H2,1-2H3
InChIKeyCLKUMMIFUCSZOX-UHFFFAOYSA-N
XLogP1.40
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
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

3-chloro-4-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120725299
methyl 2-methyl-3-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 120724941
4-bromo-3-methoxy-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120724741
4-methoxy-3-methyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 120725010
3,4-dichloro-N-(4-methylpiperidin-3-yl)benzenesulfonamide
CID 120722990
methyl 4-chloro-2-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate
CID 120722836
methyl 4-[[(1R,2S)-2-(aminomethyl)cyclohexyl]sulfamoyl]-2-chlorobenzoate
CID 124687158
methyl 4-[(4-aminocyclohexyl)sulfamoyl]-2-chlorobenzoate;hydrochloride
CID 119043406
methyl 4-[(4-methylpiperidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 120723104
3-ethyl-N-(3-methylpiperidin-4-yl)benzenesulfonamide
CID 120724850
N-[(3R,4S)-3-methylpiperidin-4-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 124516960
methyl 2-[(3-methylpiperidin-4-yl)sulfamoylmethyl]benzoate
CID 120724964

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate (CID 120724810) is methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate is COC(=O)c1ccc(S(=O)(=O)NC2CCNCC2C)cc1Cl.
What is the InChIKey of methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate?
The InChIKey is CLKUMMIFUCSZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O4S/c1-9-8-16-6-5-13(9)17-22(19,20)10-3-4-11(12(15)7-10)14(18)21-2/h3-4,7,9,13,16-17H,5-6,8H2,1-2H3.
What are the key properties of methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate?
methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate has a molecular weight of 346.84 g/mol, XLogP of 1.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-4-[(3-methylpiperidin-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 120724810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).