methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate

C14H20N2O4S — CID 100692122

IUPACmethyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC2CCN(C)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-16-8-6-12(7-9-16)15-21(18,19)13-5-3-4-11(10-13)14(17)20-2/h3-5,10,12,15H,6-9H2,1-2H3
InChIKeyBWFYUAMLQIIEGO-UHFFFAOYSA-N
MW312.39 g/mol
LogP0.85
Rot. Bonds4

About methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate

methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate (PubChem CID 100692122) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
PubChem CID100692122
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Namemethyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)NC2CCN(C)CC2)c1
InChIInChI=1S/C14H20N2O4S/c1-16-8-6-12(7-9-16)15-21(18,19)13-5-3-4-11(10-13)14(17)20-2/h3-5,10,12,15H,6-9H2,1-2H3
InChIKeyBWFYUAMLQIIEGO-UHFFFAOYSA-N
XLogP0.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-methylpiperidin-4-yl)-3-propanoylbenzenesulfonamide
CID 60873622
3-acetyl-N-(1-propylpiperidin-4-yl)benzenesulfonamide;hydrochloride
CID 51204299
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]benzoic acid
CID 53255861
sodium methyl 3-[(3-methoxycarbonylphenyl)sulfonylsulfamoyl]benzoate
CID 21124986
methyl 3-[[(3S)-2-oxooxolan-3-yl]sulfamoyl]benzoate
CID 47066852
methyl 3-(1,2,3,4-tetrahydronaphthalen-1-ylsulfamoyl)benzoate
CID 133235599
N-cyclopropyl-3-(2-methylpyrrolidine-1-carbonyl)benzenesulfonamide
CID 154839161
N-cyclopropyl-3-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]benzenesulfonamide
CID 119622166
N-(1-acetylpiperidin-4-yl)-3-methylbenzenesulfonamide
CID 47114532
3-amino-N-(1-methylpyrrolidin-3-yl)benzenesulfonamide
CID 54949568
methyl 3-methylsulfonylbenzoate
CID 6432252
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate?
The IUPAC name of methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate (CID 100692122) is methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate?
The canonical SMILES for methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate is COC(=O)c1cccc(S(=O)(=O)NC2CCN(C)CC2)c1.
What is the InChIKey of methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate?
The InChIKey is BWFYUAMLQIIEGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-16-8-6-12(7-9-16)15-21(18,19)13-5-3-4-11(10-13)14(17)20-2/h3-5,10,12,15H,6-9H2,1-2H3.
What are the key properties of methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate?
methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate has a molecular weight of 312.39 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate is sourced from PubChem (CID 100692122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).