2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid

C22H25NO4S — CID 174724467

IUPAC2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid
SMILESC=CC(N1CCCC1)S(=O)(=O)c1cc(-c2ccccc2)c(C)c(C(=O)O)c1C
InChIInChI=1S/C22H25NO4S/c1-4-20(23-12-8-9-13-23)28(26,27)19-14-18(17-10-6-5-7-11-17)15(2)21(16(19)3)22(24)25/h4-7,10-11,14,20H,1,8-9,12-13H2,2-3H3,(H,24,25)
InChIKeyKPHIKUFTVKOHSL-UHFFFAOYSA-N
MW399.51 g/mol
LogP4.05
Rot. Bonds6

About 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid

2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid (PubChem CID 174724467) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid
PubChem CID174724467
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid
SMILESC=CC(N1CCCC1)S(=O)(=O)c1cc(-c2ccccc2)c(C)c(C(=O)O)c1C
InChIInChI=1S/C22H25NO4S/c1-4-20(23-12-8-9-13-23)28(26,27)19-14-18(17-10-6-5-7-11-17)15(2)21(16(19)3)22(24)25/h4-7,10-11,14,20H,1,8-9,12-13H2,2-3H3,(H,24,25)
InChIKeyKPHIKUFTVKOHSL-UHFFFAOYSA-N
XLogP4.05
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid?
The IUPAC name of 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid (CID 174724467) is 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid.
What is the SMILES notation for 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid?
The canonical SMILES for 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid is C=CC(N1CCCC1)S(=O)(=O)c1cc(-c2ccccc2)c(C)c(C(=O)O)c1C.
What is the InChIKey of 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid?
The InChIKey is KPHIKUFTVKOHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-4-20(23-12-8-9-13-23)28(26,27)19-14-18(17-10-6-5-7-11-17)15(2)21(16(19)3)22(24)25/h4-7,10-11,14,20H,1,8-9,12-13H2,2-3H3,(H,24,25).
What are the key properties of 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid?
2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid has a molecular weight of 399.51 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-phenyl-5-(1-pyrrolidin-1-ylprop-2-enylsulfonyl)benzoic acid is sourced from PubChem (CID 174724467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).