ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate

C15H22N2O4S — CID 120708944

IUPACethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(18)12-7-6-11(2)14(9-12)22(19,20)17-10-13-5-4-8-16-13/h6-7,9,13,16-17H,3-5,8,10H2,1-2H3
InChIKeyLZZHOPVDILYTLA-UHFFFAOYSA-N
MW326.42 g/mol
LogP1.20
Rot. Bonds6

About ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate

ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (PubChem CID 120708944) has the molecular formula C15H22N2O4S and a molecular weight of 326.42 g/mol. Its IUPAC name is ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
PubChem CID120708944
Molecular FormulaC15H22N2O4S
Molecular Weight326.42 g/mol
Exact Mass326.13
IUPAC Nameethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
SMILESCCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCCN2)c1
InChIInChI=1S/C15H22N2O4S/c1-3-21-15(18)12-7-6-11(2)14(9-12)22(19,20)17-10-13-5-4-8-16-13/h6-7,9,13,16-17H,3-5,8,10H2,1-2H3
InChIKeyLZZHOPVDILYTLA-UHFFFAOYSA-N
XLogP1.20
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.42
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-bromo-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 119974135
ethyl 4-(pyrrolidin-2-ylmethylamino)benzoate
CID 106636876
ethyl 5-(pyrrolidin-2-ylmethylsulfamoyl)furan-2-carboxylate
CID 119974281
5-cyano-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974339
ethyl 3-[2-(4-aminophenyl)ethylsulfamoyl]-4-methylbenzoate;hydrochloride
CID 120715587
ethyl 3-(3-aminopropylsulfamoyl)-4-methylbenzoate
CID 120706731
ethyl 3-[(2-amino-2-methylpropyl)sulfamoyl]-4-methylbenzoate;hydrochloride
CID 120711506
4-chloro-2-methyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide
CID 55084488
methyl 2-methyl-4-(pyrrolidin-2-ylmethylsulfamoyl)benzoate;hydrochloride
CID 119974554
ethyl 4-methyl-3-[2-(propylamino)ethylsulfamoyl]benzoate;hydrochloride
CID 120716016
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The IUPAC name of ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate (CID 120708944) is ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate.
What is the SMILES notation for ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The canonical SMILES for ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is CCOC(=O)c1ccc(C)c(S(=O)(=O)NCC2CCCN2)c1.
What is the InChIKey of ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
The InChIKey is LZZHOPVDILYTLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4S/c1-3-21-15(18)12-7-6-11(2)14(9-12)22(19,20)17-10-13-5-4-8-16-13/h6-7,9,13,16-17H,3-5,8,10H2,1-2H3.
What are the key properties of ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate?
ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate has a molecular weight of 326.42 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate is sourced from PubChem (CID 120708944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).