methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride

C14H21ClN2O4S — CID 119977382

IUPACmethyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCCC1CCNC1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-4-2-3-5-13(12)21(18,19)16-9-7-11-6-8-15-10-11;/h2-5,11,15-16H,6-10H2,1H3;1H
InChIKeyNXEVTRLELFNCIK-UHFFFAOYSA-N
MW348.85 g/mol
LogP1.17
Rot. Bonds6

About methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride

methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride (PubChem CID 119977382) has the molecular formula C14H21ClN2O4S and a molecular weight of 348.85 g/mol. Its IUPAC name is methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride
PubChem CID119977382
Molecular FormulaC14H21ClN2O4S
Molecular Weight348.85 g/mol
Exact Mass348.09
IUPAC Namemethyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride
SMILESCOC(=O)c1ccccc1S(=O)(=O)NCCC1CCNC1.Cl
InChIInChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-4-2-3-5-13(12)21(18,19)16-9-7-11-6-8-15-10-11;/h2-5,11,15-16H,6-10H2,1H3;1H
InChIKeyNXEVTRLELFNCIK-UHFFFAOYSA-N
XLogP1.17
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.85
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2-cyclopropylethylsulfamoyl)benzoate
CID 113318696
methyl 4-chloro-2-(2-piperidin-3-ylethylsulfamoyl)benzoate
CID 119979722
methyl 2-fluoro-6-(2-piperidin-3-ylethylsulfamoyl)benzoate;hydrochloride
CID 119979747
methyl 2-[2-(cyclopropylamino)ethylsulfamoyl]benzoate
CID 62665529
methyl 2-(piperidin-3-ylsulfamoyl)benzoate;hydrochloride
CID 119964550
2-methoxy-N-(pyrrolidin-3-ylmethyl)benzenesulfonamide;hydrochloride
CID 120720923
methyl 2-(2-aminoethylsulfamoyl)benzoate
CID 43603433
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
4-chloro-2-methoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63624523
methyl 2-[2-(ethylamino)ethylsulfamoyl]benzoate
CID 62662795
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
2,3,4-trifluoro-N-[2-[(3R)-pyrrolidin-3-yl]ethyl]benzenesulfonamide
CID 129379078

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride?
The IUPAC name of methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride (CID 119977382) is methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride.
What is the SMILES notation for methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride?
The canonical SMILES for methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride is COC(=O)c1ccccc1S(=O)(=O)NCCC1CCNC1.Cl.
What is the InChIKey of methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride?
The InChIKey is NXEVTRLELFNCIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.ClH/c1-20-14(17)12-4-2-3-5-13(12)21(18,19)16-9-7-11-6-8-15-10-11;/h2-5,11,15-16H,6-10H2,1H3;1H.
What are the key properties of methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride?
methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride has a molecular weight of 348.85 g/mol, XLogP of 1.17, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-pyrrolidin-3-ylethylsulfamoyl)benzoate;hydrochloride is sourced from PubChem (CID 119977382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).