4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid

C21H25NO4S — CID 24896796

IUPAC4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H25NO4S/c1-15-4-3-12-22(15)13-11-16-5-7-17(8-6-16)18-9-10-19(21(23)24)20(14-18)27(2,25)26/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyGTXXUNQBPBJNNY-OAHLLOKOSA-N
MW387.50 g/mol
LogP3.48
Rot. Bonds6

About 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid

4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid (PubChem CID 24896796) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid
PubChem CID24896796
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid
SMILESC[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)c(S(C)(=O)=O)c2)cc1
InChIInChI=1S/C21H25NO4S/c1-15-4-3-12-22(15)13-11-16-5-7-17(8-6-16)18-9-10-19(21(23)24)20(14-18)27(2,25)26/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,24)/t15-/m1/s1
InChIKeyGTXXUNQBPBJNNY-OAHLLOKOSA-N
XLogP3.48
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid?
The IUPAC name of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid (CID 24896796) is 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid is C[C@@H]1CCCN1CCc1ccc(-c2ccc(C(=O)O)c(S(C)(=O)=O)c2)cc1.
What is the InChIKey of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid?
The InChIKey is GTXXUNQBPBJNNY-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-15-4-3-12-22(15)13-11-16-5-7-17(8-6-16)18-9-10-19(21(23)24)20(14-18)27(2,25)26/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,23,24)/t15-/m1/s1.
What are the key properties of 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid?
4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid has a molecular weight of 387.50 g/mol, XLogP of 3.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[(2R)-2-methylpyrrolidin-1-yl]ethyl]phenyl]-2-methylsulfonylbenzoic acid is sourced from PubChem (CID 24896796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).