(2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid

C20H23NO5S — CID 57238072

IUPAC(2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(COc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C20H23NO5S/c1-14-10-15(2)12-16(11-14)13-26-17-5-7-18(8-6-17)27(24,25)21-9-3-4-19(21)20(22)23/h5-8,10-12,19H,3-4,9,13H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyZIIGHDUDOMFXIY-IBGZPJMESA-N
MW389.47 g/mol
LogP3.12
Rot. Bonds6

About (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid

(2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid (PubChem CID 57238072) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
PubChem CID57238072
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name(2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid
SMILESCc1cc(C)cc(COc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C20H23NO5S/c1-14-10-15(2)12-16(11-14)13-26-17-5-7-18(8-6-17)27(24,25)21-9-3-4-19(21)20(22)23/h5-8,10-12,19H,3-4,9,13H2,1-2H3,(H,22,23)/t19-/m0/s1
InChIKeyZIIGHDUDOMFXIY-IBGZPJMESA-N
XLogP3.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid (CID 57238072) is (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid is Cc1cc(C)cc(COc2ccc(S(=O)(=O)N3CCC[C@H]3C(=O)O)cc2)c1.
What is the InChIKey of (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZIIGHDUDOMFXIY-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NO5S/c1-14-10-15(2)12-16(11-14)13-26-17-5-7-18(8-6-17)27(24,25)21-9-3-4-19(21)20(22)23/h5-8,10-12,19H,3-4,9,13H2,1-2H3,(H,22,23)/t19-/m0/s1.
What are the key properties of (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid?
(2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid has a molecular weight of 389.47 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-[(3,5-dimethylphenyl)methoxy]phenyl]sulfonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 57238072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).