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

C26H33NO4S — CID 68619542

IUPACtert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate
SMILESCC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C26H33NO4S/c1-17-9-12-21(13-10-17)32(29,30)19(3)20-11-14-23-22(15-20)18(2)16-26(7,8)27(23)24(28)31-25(4,5)6/h9-16,19H,1-8H3
InChIKeyHYUMBDCUXPCBSH-UHFFFAOYSA-N
MW455.62 g/mol
LogP6.47
Rot. Bonds3

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

tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate (PubChem CID 68619542) has the molecular formula C26H33NO4S and a molecular weight of 455.62 g/mol. Its IUPAC name is tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate
PubChem CID68619542
Molecular FormulaC26H33NO4S
Molecular Weight455.62 g/mol
Exact Mass455.21
IUPAC Nametert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate
SMILESCC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21
InChIInChI=1S/C26H33NO4S/c1-17-9-12-21(13-10-17)32(29,30)19(3)20-11-14-23-22(15-20)18(2)16-26(7,8)27(23)24(28)31-25(4,5)6/h9-16,19H,1-8H3
InChIKeyHYUMBDCUXPCBSH-UHFFFAOYSA-N
XLogP6.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.62
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-Ethyl-phenyl)-4-(4-methanesulfonyl-phenyl)-3H-oxazol-2-one
CID 9949984
tert-butyl N-[4-[3-(benzenesulfonyl)propyl]phenyl]carbamate
CID 134943830
tert-butyl N-[4-[(4-tert-butylphenyl)sulfonylmethyl]-2-fluorophenyl]carbamate
CID 158806996
N-(2,4-dimethylphenyl)-3-(4-methylbenzenesulfonyl)propanamide
CID 759001
tert-butyl 2-[(E)-2-(4-methylphenyl)sulfonylethenyl]-2,3-dihydroindole-1-carboxylate
CID 10993027
2,2,4-trimethyl-6-[(4-methylphenyl)sulfonylmethyl]-1H-quinoline
CID 15291751
1-[2,2,4-trimethyl-6-[(5E,9E)-6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone
CID 15291752
2-(benzenesulfonyl)ethyl N-(2,4-dimethylphenyl)carbamate
CID 23551022
1-[2,2,4-Trimethyl-6-[6,10,14-trimethyl-1-(4-methylphenyl)sulfonylpentadeca-5,9,13-trienyl]quinolin-1-yl]ethanone
CID 53712942
2,2,4-Trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylic acid
CID 68620134
tert-butyl 2,2,4-trimethyl-6-{[(4-methylphenyl)sulfonyl]methyl}quinoline-1(2H)-carboxylate
CID 68620769
2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]-1H-quinoline
CID 68621005

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate?
The IUPAC name of tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate (CID 68619542) is tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate.
What is the SMILES notation for tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate?
The canonical SMILES for tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate is CC1=CC(C)(C)N(C(=O)OC(C)(C)C)c2ccc(C(C)S(=O)(=O)c3ccc(C)cc3)cc21.
What is the InChIKey of tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate?
The InChIKey is HYUMBDCUXPCBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO4S/c1-17-9-12-21(13-10-17)32(29,30)19(3)20-11-14-23-22(15-20)18(2)16-26(7,8)27(23)24(28)31-25(4,5)6/h9-16,19H,1-8H3.
What are the key properties of tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate?
tert-butyl 2,2,4-trimethyl-6-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate has a molecular weight of 455.62 g/mol, XLogP of 6.47, 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-[1-(4-methylphenyl)sulfonylethyl]quinoline-1-carboxylate is sourced from PubChem (CID 68619542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).