methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride

C17H21ClN2O4S2 — CID 119989521

IUPACmethyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C17H20N2O4S2.ClH/c1-23-17(20)15-16(13-4-2-3-5-14(13)24-15)25(21,22)19-9-8-11-6-7-12(10-19)18-11;/h2-5,11-12,18H,6-10H2,1H3;1H
InChIKeyRZOLYOFJIJRSIT-UHFFFAOYSA-N
MW416.95 g/mol
LogP2.62
Rot. Bonds3

About methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride

methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride (PubChem CID 119989521) has the molecular formula C17H21ClN2O4S2 and a molecular weight of 416.95 g/mol. Its IUPAC name is methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
PubChem CID119989521
Molecular FormulaC17H21ClN2O4S2
Molecular Weight416.95 g/mol
Exact Mass416.06
IUPAC Namemethyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC2CCC(C1)N2.Cl
InChIInChI=1S/C17H20N2O4S2.ClH/c1-23-17(20)15-16(13-4-2-3-5-14(13)24-15)25(21,22)19-9-8-11-6-7-12(10-19)18-11;/h2-5,11-12,18H,6-10H2,1H3;1H
InChIKeyRZOLYOFJIJRSIT-UHFFFAOYSA-N
XLogP2.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.95
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499
methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 119984570
(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104006
methyl 2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989607
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate
CID 119989263
methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 18591639
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 20944639
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 119974414
methyl 4-chloro-2-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)benzoate;hydrochloride
CID 119989643

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride (CID 119989521) is methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCC2CCC(C1)N2.Cl.
What is the InChIKey of methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
The InChIKey is RZOLYOFJIJRSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4S2.ClH/c1-23-17(20)15-16(13-4-2-3-5-14(13)24-15)25(21,22)19-9-8-11-6-7-12(10-19)18-11;/h2-5,11-12,18H,6-10H2,1H3;1H.
What are the key properties of methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride?
methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride has a molecular weight of 416.95 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 119989521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).