4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid

C13H14ClNO4S — CID 104656470

IUPAC4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CC3CCC2C3)cc1Cl
InChIInChI=1S/C13H14ClNO4S/c14-12-6-10(3-4-11(12)13(16)17)20(18,19)15-7-8-1-2-9(15)5-8/h3-4,6,8-9H,1-2,5,7H2,(H,16,17)
InChIKeyIOSJUKHQWJGTIU-UHFFFAOYSA-N
MW315.78 g/mol
LogP2.21
Rot. Bonds3

About 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid

4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid (PubChem CID 104656470) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid.

Molecular Properties

Compound Name4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
PubChem CID104656470
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)N2CC3CCC2C3)cc1Cl
InChIInChI=1S/C13H14ClNO4S/c14-12-6-10(3-4-11(12)13(16)17)20(18,19)15-7-8-1-2-9(15)5-8/h3-4,6,8-9H,1-2,5,7H2,(H,16,17)
InChIKeyIOSJUKHQWJGTIU-UHFFFAOYSA-N
XLogP2.21
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylbenzoic acid
CID 107215234
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)thiophene-2-carboxylic acid
CID 55151488
2-chloro-4-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoic acid
CID 107216439
4-(3-aminopiperidin-1-yl)sulfonyl-2-chlorobenzoic acid
CID 107090004
2-(4-bromo-2,6-dichlorophenyl)sulfonyl-2-azabicyclo[2.2.1]heptane
CID 47306359
2-chloro-4-cyclobutylsulfonylbenzoic acid
CID 146193870
2-chloro-4-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-ylsulfonyl)benzoic acid
CID 167769272
3-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4,5-dimethylbenzoic acid
CID 61068457
6-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)pyridine-3-carboxylic acid
CID 55251988
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-5-chloroaniline
CID 54980911
2-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-4-chloroaniline
CID 54981206

Frequently Asked Questions

What is the IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid?
The IUPAC name of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid (CID 104656470) is 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid.
What is the SMILES notation for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid?
The canonical SMILES for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid is O=C(O)c1ccc(S(=O)(=O)N2CC3CCC2C3)cc1Cl.
What is the InChIKey of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid?
The InChIKey is IOSJUKHQWJGTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-12-6-10(3-4-11(12)13(16)17)20(18,19)15-7-8-1-2-9(15)5-8/h3-4,6,8-9H,1-2,5,7H2,(H,16,17).
What are the key properties of 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid?
4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid has a molecular weight of 315.78 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-azabicyclo[2.2.1]heptan-2-ylsulfonyl)-2-chlorobenzoic acid is sourced from PubChem (CID 104656470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).