7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C15H18ClNO6S — CID 122072679

IUPAC7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1Cl
InChIInChI=1S/C15H18ClNO6S/c1-22-12-7-13(23-2)14(6-10(12)16)24(20,21)17-8-3-4-11(17)9(5-8)15(18)19/h6-9,11H,3-5H2,1-2H3,(H,18,19)
InChIKeySFKMTMUGJZPRLU-UHFFFAOYSA-N
MW375.83 g/mol
LogP1.98
Rot. Bonds5

About 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072679) has the molecular formula C15H18ClNO6S and a molecular weight of 375.83 g/mol. Its IUPAC name is 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072679
Molecular FormulaC15H18ClNO6S
Molecular Weight375.83 g/mol
Exact Mass375.05
IUPAC Name7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOc1cc(OC)c(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1Cl
InChIInChI=1S/C15H18ClNO6S/c1-22-12-7-13(23-2)14(6-10(12)16)24(20,21)17-8-3-4-11(17)9(5-8)15(18)19/h6-9,11H,3-5H2,1-2H3,(H,18,19)
InChIKeySFKMTMUGJZPRLU-UHFFFAOYSA-N
XLogP1.98
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.83
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072679) is 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is COc1cc(OC)c(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1Cl.
What is the InChIKey of 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is SFKMTMUGJZPRLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO6S/c1-22-12-7-13(23-2)14(6-10(12)16)24(20,21)17-8-3-4-11(17)9(5-8)15(18)19/h6-9,11H,3-5H2,1-2H3,(H,18,19).
What are the key properties of 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 375.83 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloro-2,4-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).