7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H20N2O4S — CID 122072560

IUPAC7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C)c1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C15H20N2O4S/c1-16(2)10-4-3-5-12(8-10)22(20,21)17-11-6-7-14(17)13(9-11)15(18)19/h3-5,8,11,13-14H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyWDPHMJOBSGWJRD-UHFFFAOYSA-N
MW324.40 g/mol
LogP1.38
Rot. Bonds4

About 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072560) has the molecular formula C15H20N2O4S and a molecular weight of 324.40 g/mol. Its IUPAC name is 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072560
Molecular FormulaC15H20N2O4S
Molecular Weight324.40 g/mol
Exact Mass324.11
IUPAC Name7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCN(C)c1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1
InChIInChI=1S/C15H20N2O4S/c1-16(2)10-4-3-5-12(8-10)22(20,21)17-11-6-7-14(17)13(9-11)15(18)19/h3-5,8,11,13-14H,6-7,9H2,1-2H3,(H,18,19)
InChIKeyWDPHMJOBSGWJRD-UHFFFAOYSA-N
XLogP1.38
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

7-(3-ethoxycarbonylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072243
(1R,2S,4S)-7-(4-methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 23650612
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
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-(methoxymethyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072483
7-(2-methylsulfanylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072521
7-[4-(diethylcarbamoyl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072273
7-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072240
7-(4-bromo-2,5-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072345
1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 120605790
7-[(1-oxo-3,4-dihydro-2H-isoquinolin-7-yl)sulfonyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072354

Frequently Asked Questions

What is the IUPAC name of 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072560) is 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CN(C)c1cccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)c1.
What is the InChIKey of 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is WDPHMJOBSGWJRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O4S/c1-16(2)10-4-3-5-12(8-10)22(20,21)17-11-6-7-14(17)13(9-11)15(18)19/h3-5,8,11,13-14H,6-7,9H2,1-2H3,(H,18,19).
What are the key properties of 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 324.40 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(dimethylamino)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).