methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride

C14H21ClN2O5S2 — CID 120719174

IUPACmethyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)N2C3CCNCC2CC3)s1.Cl
InChIInChI=1S/C14H20N2O5S2.ClH/c1-20-11-7-12(13(17)21-2)22-14(11)23(18,19)16-9-3-4-10(16)8-15-6-5-9;/h7,9-10,15H,3-6,8H2,1-2H3;1H
InChIKeyJOQRZQZDVAVIGI-UHFFFAOYSA-N
MW396.92 g/mol
LogP1.48
Rot. Bonds4

About methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride

methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride (PubChem CID 120719174) has the molecular formula C14H21ClN2O5S2 and a molecular weight of 396.92 g/mol. Its IUPAC name is methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride
PubChem CID120719174
Molecular FormulaC14H21ClN2O5S2
Molecular Weight396.92 g/mol
Exact Mass396.06
IUPAC Namemethyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(OC)c(S(=O)(=O)N2C3CCNCC2CC3)s1.Cl
InChIInChI=1S/C14H20N2O5S2.ClH/c1-20-11-7-12(13(17)21-2)22-14(11)23(18,19)16-9-3-4-10(16)8-15-6-5-9;/h7,9-10,15H,3-6,8H2,1-2H3;1H
InChIKeyJOQRZQZDVAVIGI-UHFFFAOYSA-N
XLogP1.48
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride with MolForge

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Related Compounds

methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 119969979
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride
CID 120719064
methyl 4-methoxy-5-(piperidin-4-ylsulfamoyl)thiophene-2-carboxylate;hydrochloride
CID 119960673
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-4-methoxythiophene-2-carboxylate;hydrochloride
CID 119959228
methyl 4-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 119980139
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
methyl 4-methoxy-5-[4-(methylaminomethyl)piperidin-1-yl]sulfonylthiophene-2-carboxylate
CID 119978369
methyl 4-methoxy-5-(pyrrolidin-2-ylmethylsulfamoyl)thiophene-2-carboxylate;hydrochloride
CID 119974355
methyl 5-[4-(3-aminopropoxy)piperidin-1-yl]sulfonyl-4-methoxythiophene-2-carboxylate
CID 119992720
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(4-bromo-2,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719665
methyl 4-methyl-5-(piperidin-4-ylsulfamoyl)thiophene-2-carboxylate
CID 69034720

Frequently Asked Questions

What is the IUPAC name of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride (CID 120719174) is methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride is COC(=O)c1cc(OC)c(S(=O)(=O)N2C3CCNCC2CC3)s1.Cl.
What is the InChIKey of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride?
The InChIKey is JOQRZQZDVAVIGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O5S2.ClH/c1-20-11-7-12(13(17)21-2)22-14(11)23(18,19)16-9-3-4-10(16)8-15-6-5-9;/h7,9-10,15H,3-6,8H2,1-2H3;1H.
What are the key properties of methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride?
methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride has a molecular weight of 396.92 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120719174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).