tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate

C25H31NO4S — CID 68620769

IUPACtert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate
SMILESCC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C25H31NO4S/c1-17-8-11-20(12-9-17)31(28,29)16-19-10-13-22-21(14-19)18(2)15-25(6,7)26(22)23(27)30-24(3,4)5/h8-15H,16H2,1-7H3
InChIKeyWNZIXHRAIKZIPR-UHFFFAOYSA-N
MW441.59 g/mol
LogP5.91
Rot. Bonds3

About tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate

tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate (PubChem CID 68620769) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate
PubChem CID68620769
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Nametert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate
SMILESCC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C25H31NO4S/c1-17-8-11-20(12-9-17)31(28,29)16-19-10-13-22-21(14-19)18(2)15-25(6,7)26(22)23(27)30-24(3,4)5/h8-15H,16H2,1-7H3
InChIKeyWNZIXHRAIKZIPR-UHFFFAOYSA-N
XLogP5.91
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.59
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate (CID 68620769) is tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate is CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(CS(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate?
The InChIKey is WNZIXHRAIKZIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-17-8-11-20(12-9-17)31(28,29)16-19-10-13-22-21(14-19)18(2)15-25(6,7)26(22)23(27)30-24(3,4)5/h8-15H,16H2,1-7H3.
What are the key properties of tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate?
tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 5.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]quinoline-1-carboxylate is sourced from PubChem (CID 68620769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).