methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride

C17H23ClN2O4S2 — CID 119976720

IUPACmethyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1c(C(=O)OC)sc2ccccc12.Cl
InChIInChI=1S/C17H22N2O4S2.ClH/c1-3-10-19(12-8-9-18-11-12)25(21,22)16-13-6-4-5-7-14(13)24-15(16)17(20)23-2;/h4-7,12,18H,3,8-11H2,1-2H3;1H
InChIKeyXPWZKTXJCBSOTO-UHFFFAOYSA-N
MW418.97 g/mol
LogP2.87
Rot. Bonds6

About methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride

methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride (PubChem CID 119976720) has the molecular formula C17H23ClN2O4S2 and a molecular weight of 418.97 g/mol. Its IUPAC name is methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
PubChem CID119976720
Molecular FormulaC17H23ClN2O4S2
Molecular Weight418.97 g/mol
Exact Mass418.08
IUPAC Namemethyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCCCN(C1CCNC1)S(=O)(=O)c1c(C(=O)OC)sc2ccccc12.Cl
InChIInChI=1S/C17H22N2O4S2.ClH/c1-3-10-19(12-8-9-18-11-12)25(21,22)16-13-6-4-5-7-14(13)24-15(16)17(20)23-2;/h4-7,12,18H,3,8-11H2,1-2H3;1H
InChIKeyXPWZKTXJCBSOTO-UHFFFAOYSA-N
XLogP2.87
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.97
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 119976721
methyl 2-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976798
methyl 2-methyl-5-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976853
methyl 3-methyl-4-[propyl(pyrrolidin-3-yl)sulfamoyl]benzoate;hydrochloride
CID 119976762
N-propyl-N-[(3S)-pyrrolidin-3-yl]thiophene-2-sulfonamide
CID 95395150
ethyl 5-[propyl(pyrrolidin-3-yl)sulfamoyl]-1H-pyrazole-4-carboxylate;hydrochloride
CID 119976480
2-fluoro-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide;hydrochloride
CID 119976534
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
methyl 4-methyl-3-[methyl(pyrrolidin-3-yl)sulfamoyl]thiophene-2-carboxylate;hydrochloride
CID 120875057
2,4,6-trimethyl-N-propyl-N-pyrrolidin-3-ylbenzenesulfonamide
CID 63300552
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride (CID 119976720) is methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride is CCCN(C1CCNC1)S(=O)(=O)c1c(C(=O)OC)sc2ccccc12.Cl.
What is the InChIKey of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
The InChIKey is XPWZKTXJCBSOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2.ClH/c1-3-10-19(12-8-9-18-11-12)25(21,22)16-13-6-4-5-7-14(13)24-15(16)17(20)23-2;/h4-7,12,18H,3,8-11H2,1-2H3;1H.
What are the key properties of methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride has a molecular weight of 418.97 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 119976720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).