7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H24N2O5S — CID 122072273

IUPAC7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C18H24N2O5S/c1-3-19(4-2)17(21)12-5-8-14(9-6-12)26(24,25)20-13-7-10-16(20)15(11-13)18(22)23/h5-6,8-9,13,15-16H,3-4,7,10-11H2,1-2H3,(H,22,23)
InChIKeyGBBQJXGHBOWGED-UHFFFAOYSA-N
MW380.47 g/mol
LogP1.79
Rot. Bonds6

About 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072273) has the molecular formula C18H24N2O5S and a molecular weight of 380.47 g/mol. Its IUPAC name is 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072273
Molecular FormulaC18H24N2O5S
Molecular Weight380.47 g/mol
Exact Mass380.14
IUPAC Name7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCN(CC)C(=O)c1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C18H24N2O5S/c1-3-19(4-2)17(21)12-5-8-14(9-6-12)26(24,25)20-13-7-10-16(20)15(11-13)18(22)23/h5-6,8-9,13,15-16H,3-4,7,10-11H2,1-2H3,(H,22,23)
InChIKeyGBBQJXGHBOWGED-UHFFFAOYSA-N
XLogP1.79
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-[4-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072282
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072560
7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521
7-[3-methyl-4-(trifluoromethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072661
7-(3-bromo-5-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072520
7-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072437
7-(2-benzoylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072532
N,N-diethyl-4-(3-methylpiperidin-1-yl)sulfonylbenzamide
CID 78777244
N-benzyl-N-ethyl-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 9098528

Frequently Asked Questions

What is the IUPAC name of 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072273) is 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCN(CC)C(=O)c1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1.
What is the InChIKey of 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is GBBQJXGHBOWGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5S/c1-3-19(4-2)17(21)12-5-8-14(9-6-12)26(24,25)20-13-7-10-16(20)15(11-13)18(22)23/h5-6,8-9,13,15-16H,3-4,7,10-11H2,1-2H3,(H,22,23).
What are the key properties of 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 380.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).