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

C13H19ClN2O4S2 — CID 120719064

IUPACmethyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2C3CCNCC2CC3)cs1.Cl
InChIInChI=1S/C13H18N2O4S2.ClH/c1-19-13(16)12-6-11(8-20-12)21(17,18)15-9-2-3-10(15)7-14-5-4-9;/h6,8-10,14H,2-5,7H2,1H3;1H
InChIKeyQBMOIOUIRYKYLD-UHFFFAOYSA-N
MW366.89 g/mol
LogP1.47
Rot. Bonds3

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

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride (PubChem CID 120719064) has the molecular formula C13H19ClN2O4S2 and a molecular weight of 366.89 g/mol. Its IUPAC name is methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride
PubChem CID120719064
Molecular FormulaC13H19ClN2O4S2
Molecular Weight366.89 g/mol
Exact Mass366.05
IUPAC Namemethyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride
SMILESCOC(=O)c1cc(S(=O)(=O)N2C3CCNCC2CC3)cs1.Cl
InChIInChI=1S/C13H18N2O4S2.ClH/c1-19-13(16)12-6-11(8-20-12)21(17,18)15-9-2-3-10(15)7-14-5-4-9;/h6,8-10,14H,2-5,7H2,1H3;1H
InChIKeyQBMOIOUIRYKYLD-UHFFFAOYSA-N
XLogP1.47
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.89
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)benzoate;hydrochloride
CID 120719611
methyl 5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-4-methoxythiophene-2-carboxylate;hydrochloride
CID 120719174
methyl 4-piperazin-1-ylsulfonylthiophene-2-carboxylate;hydrochloride
CID 119961681
methyl 4-[2-(2-methoxyphenyl)piperazin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 120763445
N-[5-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-2-fluorophenyl]acetamide
CID 120719668
9-(4-fluoro-3,5-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719779
9-(4-ethoxyphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane;hydrochloride
CID 120719292
4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)-1-methylpyrrole-2-carboxamide;hydrochloride
CID 120719214
9-(4-methylsulfonylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719614
9-(3,4-dimethylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719391
9-(3,5-dichloro-4-methylphenyl)sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719225
9-[4-(4-methoxyphenoxy)phenyl]sulfonyl-3,9-diazabicyclo[4.2.1]nonane
CID 120719776

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride?
The IUPAC name of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride (CID 120719064) is methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride is COC(=O)c1cc(S(=O)(=O)N2C3CCNCC2CC3)cs1.Cl.
What is the InChIKey of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride?
The InChIKey is QBMOIOUIRYKYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2.ClH/c1-19-13(16)12-6-11(8-20-12)21(17,18)15-9-2-3-10(15)7-14-5-4-9;/h6,8-10,14H,2-5,7H2,1H3;1H.
What are the key properties of methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride?
methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride has a molecular weight of 366.89 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,9-diazabicyclo[4.2.1]nonan-9-ylsulfonyl)thiophene-2-carboxylate;hydrochloride is sourced from PubChem (CID 120719064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).