methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride

C14H19ClN2O4S2 — CID 120824681

IUPACmethyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCNC(C)CNS(=O)(=O)c1c(C(=O)OC)sc2ccccc12.Cl
InChIInChI=1S/C14H18N2O4S2.ClH/c1-9(15-2)8-16-22(18,19)13-10-6-4-5-7-11(10)21-12(13)14(17)20-3;/h4-7,9,15-16H,8H2,1-3H3;1H
InChIKeyXQSLRFKIDKECHL-UHFFFAOYSA-N
MW378.90 g/mol
LogP2.00
Rot. Bonds6

About methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride

methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride (PubChem CID 120824681) has the molecular formula C14H19ClN2O4S2 and a molecular weight of 378.90 g/mol. Its IUPAC name is methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
PubChem CID120824681
Molecular FormulaC14H19ClN2O4S2
Molecular Weight378.90 g/mol
Exact Mass378.05
IUPAC Namemethyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCNC(C)CNS(=O)(=O)c1c(C(=O)OC)sc2ccccc12.Cl
InChIInChI=1S/C14H18N2O4S2.ClH/c1-9(15-2)8-16-22(18,19)13-10-6-4-5-7-11(10)21-12(13)14(17)20-3;/h4-7,9,15-16H,8H2,1-3H3;1H
InChIKeyXQSLRFKIDKECHL-UHFFFAOYSA-N
XLogP2.00
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(1-phenylethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 16832037
methyl 3-[(4-ethoxycarbonylphenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 16832090
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
3-(1-methoxypropan-2-ylsulfamoyl)-1-benzothiophene-2-carboxylic acid
CID 63888560
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 20944628
2-(hydroxymethyl)-N-(2-methoxypropyl)-1-benzothiophene-3-sulfonamide
CID 102701278
methyl 3-[(2,4-difluorophenyl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 20944583
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 5-[2-(methylamino)propylsulfamoyl]isoquinoline-1-carboxylate;hydrochloride
CID 120825306
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride (CID 120824681) is methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride is CNC(C)CNS(=O)(=O)c1c(C(=O)OC)sc2ccccc12.Cl.
What is the InChIKey of methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
The InChIKey is XQSLRFKIDKECHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S2.ClH/c1-9(15-2)8-16-22(18,19)13-10-6-4-5-7-11(10)21-12(13)14(17)20-3;/h4-7,9,15-16H,8H2,1-3H3;1H.
What are the key properties of methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride?
methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride has a molecular weight of 378.90 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(methylamino)propylsulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120824681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).