methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride

C16H25ClN2O4S — CID 119976853

IUPACmethyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-4-9-18(13-7-8-17-11-13)23(20,21)14-6-5-12(2)15(10-14)16(19)22-3;/h5-6,10,13,17H,4,7-9,11H2,1-3H3;1H
InChIKeyDUMIGAOUUJYTCW-UHFFFAOYSA-N
MW376.91 g/mol
LogP1.97
Rot. Bonds6

About methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride

methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride (PubChem CID 119976853) has the molecular formula C16H25ClN2O4S and a molecular weight of 376.91 g/mol. Its IUPAC name is methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
PubChem CID119976853
Molecular FormulaC16H25ClN2O4S
Molecular Weight376.91 g/mol
Exact Mass376.12
IUPAC Namemethyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.Cl
InChIInChI=1S/C16H24N2O4S.ClH/c1-4-9-18(13-7-8-17-11-13)23(20,21)14-6-5-12(2)15(10-14)16(19)22-3;/h5-6,10,13,17H,4,7-9,11H2,1-3H3;1H
InChIKeyDUMIGAOUUJYTCW-UHFFFAOYSA-N
XLogP1.97
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.91
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-4-methyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976554
methyl 2-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976798
2-methoxy-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzamide
CID 119976329
methyl 3-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976762
N-[2-methyl-5-[piperidin-4-yl(propyl)sulfamoyl]phenyl]acetamide;hydrochloride
CID 119993891
2-methyl-5-methylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976755
N-[2-methyl-5-[piperidin-4-yl(propyl)sulfamoyl]phenyl]acetamide
CID 119993892
2-methyl-5-nitro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976314
methyl 2-methyl-3-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119993890
1-N,1-N-dimethyl-3-N-propyl-3-N-pyrrolidin-3-ylbenzene-1,3-disulfonamide
CID 119976410
methyl 3-methyl-4-[piperidin-4-yl(propyl)sulfamoyl]benzoate
CID 119994102
methyl 2-methyl-4-[methyl(piperidin-4-yl)sulfamoyl]benzoate;hydrochloride
CID 119966118

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride?
The IUPAC name of methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride (CID 119976853) is methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride?
The canonical SMILES for methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride is CCCN(C1CCNC1)S(=O)(=O)c1ccc(C)c(C(=O)OC)c1.Cl.
What is the InChIKey of methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride?
The InChIKey is DUMIGAOUUJYTCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4S.ClH/c1-4-9-18(13-7-8-17-11-13)23(20,21)14-6-5-12(2)15(10-14)16(19)22-3;/h5-6,10,13,17H,4,7-9,11H2,1-3H3;1H.
What are the key properties of methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride?
methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride has a molecular weight of 376.91 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride is sourced from PubChem (CID 119976853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).