5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide

C13H18N2O4S2 — CID 136513685

IUPAC5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide
SMILESCOc1cc(C(=O)N2CC3C(C2)C3(C)C)sc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S2/c1-13(2)7-5-15(6-8(7)13)11(16)10-4-9(19-3)12(20-10)21(14,17)18/h4,7-8H,5-6H2,1-3H3,(H2,14,17,18)
InChIKeyAGNOONADVMYUOE-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.13
Rot. Bonds3

About 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide

5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide (PubChem CID 136513685) has the molecular formula C13H18N2O4S2 and a molecular weight of 330.43 g/mol. Its IUPAC name is 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide.

Molecular Properties

Compound Name5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide
PubChem CID136513685
Molecular FormulaC13H18N2O4S2
Molecular Weight330.43 g/mol
Exact Mass330.07
IUPAC Name5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide
SMILESCOc1cc(C(=O)N2CC3C(C2)C3(C)C)sc1S(N)(=O)=O
InChIInChI=1S/C13H18N2O4S2/c1-13(2)7-5-15(6-8(7)13)11(16)10-4-9(19-3)12(20-10)21(14,17)18/h4,7-8H,5-6H2,1-3H3,(H2,14,17,18)
InChIKeyAGNOONADVMYUOE-UHFFFAOYSA-N
XLogP1.13
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid
CID 119186671
[(1S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-(6-methoxypyridazin-3-yl)methanone
CID 98187752
5-[(3R,5S)-3,5-dimethylpiperazine-1-carbonyl]-2-methylthiophene-3-sulfonamide
CID 124589177
methyl 5-(4-aminopiperidin-1-yl)sulfonyl-4-methoxythiophene-2-carboxylate;hydrochloride
CID 119959228
4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
CID 125132624
methyl 4-methoxy-5-(2-methylpiperazin-1-yl)sulfonylthiophene-2-carboxylate;hydrochloride
CID 119969979
methyl 4-methoxy-5-[4-(methylamino)piperidin-1-yl]sulfonylthiophene-2-carboxylate;hydrochloride
CID 119980139
methyl 5-[[1-(aminomethyl)cyclopentyl]sulfamoyl]-4-methoxythiophene-2-carboxylate
CID 119980905
(5-bromothiophen-2-yl)-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 27852671
(3,5-dichlorophenyl)methyl (3aS,6aS)-2-(5-sulfamoylthiophene-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 146190578
4-methoxy-N-[7-[[[2-(4-methylphenyl)acetyl]amino]methyl]spiro[3.4]octan-8-yl]-5-sulfamoylthiophene-2-carboxamide
CID 166390091
methyl 5-[3-(aminomethyl)pentan-3-ylsulfamoyl]-4-methoxythiophene-2-carboxylate
CID 119981396

Frequently Asked Questions

What is the IUPAC name of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide?
The IUPAC name of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide (CID 136513685) is 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide.
What is the SMILES notation for 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide?
The canonical SMILES for 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide is COc1cc(C(=O)N2CC3C(C2)C3(C)C)sc1S(N)(=O)=O.
What is the InChIKey of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide?
The InChIKey is AGNOONADVMYUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4S2/c1-13(2)7-5-15(6-8(7)13)11(16)10-4-9(19-3)12(20-10)21(14,17)18/h4,7-8H,5-6H2,1-3H3,(H2,14,17,18).
What are the key properties of 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide?
5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide has a molecular weight of 330.43 g/mol, XLogP of 1.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)-3-methoxythiophene-2-sulfonamide is sourced from PubChem (CID 136513685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).