3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid

C22H27NO4S — CID 58476279

IUPAC3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cccc(C2Nc3ccc(C(=O)O)cc3CC2(C)C)c1
InChIInChI=1S/C22H27NO4S/c1-14(2)28(26,27)13-15-6-5-7-16(10-15)20-22(3,4)12-18-11-17(21(24)25)8-9-19(18)23-20/h5-11,14,20,23H,12-13H2,1-4H3,(H,24,25)
InChIKeyMLQCRMZMWLONAC-UHFFFAOYSA-N
MW401.53 g/mol
LogP4.44
Rot. Bonds5

About 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid

3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid (PubChem CID 58476279) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
PubChem CID58476279
Molecular FormulaC22H27NO4S
Molecular Weight401.53 g/mol
Exact Mass401.17
IUPAC Name3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid
SMILESCC(C)S(=O)(=O)Cc1cccc(C2Nc3ccc(C(=O)O)cc3CC2(C)C)c1
InChIInChI=1S/C22H27NO4S/c1-14(2)28(26,27)13-15-6-5-7-16(10-15)20-22(3,4)12-18-11-17(21(24)25)8-9-19(18)23-20/h5-11,14,20,23H,12-13H2,1-4H3,(H,24,25)
InChIKeyMLQCRMZMWLONAC-UHFFFAOYSA-N
XLogP4.44
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The IUPAC name of 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid (CID 58476279) is 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid is CC(C)S(=O)(=O)Cc1cccc(C2Nc3ccc(C(=O)O)cc3CC2(C)C)c1.
What is the InChIKey of 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
The InChIKey is MLQCRMZMWLONAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-14(2)28(26,27)13-15-6-5-7-16(10-15)20-22(3,4)12-18-11-17(21(24)25)8-9-19(18)23-20/h5-11,14,20,23H,12-13H2,1-4H3,(H,24,25).
What are the key properties of 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid?
3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid has a molecular weight of 401.53 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[3-(propan-2-ylsulfonylmethyl)phenyl]-2,4-dihydro-1H-quinoline-6-carboxylic acid is sourced from PubChem (CID 58476279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).