methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

C15H18N2O4S2 — CID 119974414

IUPACmethyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCC1CCCN1
InChIInChI=1S/C15H18N2O4S2/c1-21-15(18)13-14(11-6-2-3-7-12(11)22-13)23(19,20)17-9-10-5-4-8-16-10/h2-3,6-7,10,16-17H,4-5,8-9H2,1H3
InChIKeyQQLVNCYPLPVJOC-UHFFFAOYSA-N
MW354.45 g/mol
LogP1.72
Rot. Bonds5

About methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate

methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (PubChem CID 119974414) has the molecular formula C15H18N2O4S2 and a molecular weight of 354.45 g/mol. Its IUPAC name is methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
PubChem CID119974414
Molecular FormulaC15H18N2O4S2
Molecular Weight354.45 g/mol
Exact Mass354.07
IUPAC Namemethyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1S(=O)(=O)NCC1CCCN1
InChIInChI=1S/C15H18N2O4S2/c1-21-15(18)13-14(11-6-2-3-7-12(11)22-13)23(19,20)17-9-10-5-4-8-16-10/h2-3,6-7,10,16-17H,4-5,8-9H2,1H3
InChIKeyQQLVNCYPLPVJOC-UHFFFAOYSA-N
XLogP1.72
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119974413
methyl 3-[(2-methylpiperidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 120726741
methyl 3-(1,2,3,6-tetrahydropyridin-4-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 120721719
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62540597
methyl 4-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)thiophene-2-carboxylate;hydrochloride
CID 119974355
methyl 3-(1,4-diazepan-1-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119963499
methyl 3-(1,3-benzodioxol-5-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate
CID 20944628
methyl 4-methyl-3-(pyrrolidin-2-ylmethylsulfamoyl)benzoate
CID 62541476
methyl 3-(3,9-diazabicyclo[4.2.1]nonan-3-ylsulfonyl)-1-benzothiophene-2-carboxylate;hydrochloride
CID 119989521
methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate
CID 119976721
4-methoxy-2,6-dimethyl-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974453
methyl 3-[propyl(pyrrolidin-3-yl)sulfamoyl]-1-benzothiophene-2-carboxylate;hydrochloride
CID 119976720

Frequently Asked Questions

What is the IUPAC name of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate (CID 119974414) is methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1S(=O)(=O)NCC1CCCN1.
What is the InChIKey of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
The InChIKey is QQLVNCYPLPVJOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4S2/c1-21-15(18)13-14(11-6-2-3-7-12(11)22-13)23(19,20)17-9-10-5-4-8-16-10/h2-3,6-7,10,16-17H,4-5,8-9H2,1H3.
What are the key properties of methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate?
methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(pyrrolidin-2-ylmethylsulfamoyl)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 119974414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).