5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid

C18H25NO4S — CID 59706431

IUPAC5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid
SMILESCC1(C)CC2CC(C)(CN2c2ccc(S(C)(=O)=O)cc2C(=O)O)C1
InChIInChI=1S/C18H25NO4S/c1-17(2)8-12-9-18(3,10-17)11-19(12)15-6-5-13(24(4,22)23)7-14(15)16(20)21/h5-7,12H,8-11H2,1-4H3,(H,20,21)
InChIKeyQQQRPYLSEMUQPJ-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.19
Rot. Bonds3

About 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid

5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid (PubChem CID 59706431) has the molecular formula C18H25NO4S and a molecular weight of 351.47 g/mol. Its IUPAC name is 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid.

Molecular Properties

Compound Name5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid
PubChem CID59706431
Molecular FormulaC18H25NO4S
Molecular Weight351.47 g/mol
Exact Mass351.15
IUPAC Name5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid
SMILESCC1(C)CC2CC(C)(CN2c2ccc(S(C)(=O)=O)cc2C(=O)O)C1
InChIInChI=1S/C18H25NO4S/c1-17(2)8-12-9-18(3,10-17)11-19(12)15-6-5-13(24(4,22)23)7-14(15)16(20)21/h5-7,12H,8-11H2,1-4H3,(H,20,21)
InChIKeyQQQRPYLSEMUQPJ-UHFFFAOYSA-N
XLogP3.19
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid?
The IUPAC name of 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid (CID 59706431) is 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid.
What is the SMILES notation for 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid?
The canonical SMILES for 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid is CC1(C)CC2CC(C)(CN2c2ccc(S(C)(=O)=O)cc2C(=O)O)C1.
What is the InChIKey of 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid?
The InChIKey is QQQRPYLSEMUQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4S/c1-17(2)8-12-9-18(3,10-17)11-19(12)15-6-5-13(24(4,22)23)7-14(15)16(20)21/h5-7,12H,8-11H2,1-4H3,(H,20,21).
What are the key properties of 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid?
5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid has a molecular weight of 351.47 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-2-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)benzoic acid is sourced from PubChem (CID 59706431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).