methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate

C17H22N2O4S2 — CID 119984570

IUPACmethyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C17H22N2O4S2/c1-11(18)12-6-5-9-19(10-12)25(21,22)16-13-7-3-4-8-14(13)24-15(16)17(20)23-2/h3-4,7-8,11-12H,5-6,9-10,18H2,1-2H3
InChIKeyNISKPWVZPZSWHG-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.44
Rot. Bonds4

About methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate

methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate (PubChem CID 119984570) has the molecular formula C17H22N2O4S2 and a molecular weight of 382.51 g/mol. Its IUPAC name is methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
PubChem CID119984570
Molecular FormulaC17H22N2O4S2
Molecular Weight382.51 g/mol
Exact Mass382.10
IUPAC Namemethyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC(C(C)N)C1
InChIInChI=1S/C17H22N2O4S2/c1-11(18)12-6-5-9-19(10-12)25(21,22)16-13-7-3-4-8-14(13)24-15(16)17(20)23-2/h3-4,7-8,11-12H,5-6,9-10,18H2,1-2H3
InChIKeyNISKPWVZPZSWHG-UHFFFAOYSA-N
XLogP2.44
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-piperidin-1-ylsulfonyl-1-benzothiophene-2-carboxylate
CID 20944590
methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119989521
methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499
(3S,4S)-1-[(2-methoxycarbonyl-1-benzothiophen-3-yl)sulfonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122104006
1-[1-(2,6-dimethoxyphenyl)sulfonylpiperidin-3-yl]ethanamine
CID 120710896
(2S)-2-hydroxy-2-[(3S)-1-[(2-methyl-1-benzothiophen-3-yl)sulfonyl]piperidin-3-yl]acetic acid
CID 100699660
dimethyl 5-[3-(1-aminoethyl)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate;hydrochloride
CID 119984455
methyl 3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-1-benzothiophene-2-carboxylate
CID 20944639
methyl 2-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-4-fluorobenzoate;hydrochloride
CID 119984692
1-(1-naphthalen-1-ylsulfonylpiperidin-3-yl)ethanamine;hydrochloride
CID 119984364
3-[(3R)-3-hydroxypyrrolidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylic acid
CID 107215011
methyl 3-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate
CID 18591639

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate (CID 119984570) is methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)N1CCCC(C(C)N)C1.
What is the InChIKey of methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
The InChIKey is NISKPWVZPZSWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S2/c1-11(18)12-6-5-9-19(10-12)25(21,22)16-13-7-3-4-8-14(13)24-15(16)17(20)23-2/h3-4,7-8,11-12H,5-6,9-10,18H2,1-2H3.
What are the key properties of methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate?
methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate has a molecular weight of 382.51 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1-aminoethyl)piperidin-1-yl]sulfonyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 119984570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).