4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol

C20H22N2O3S — CID 154608822

IUPAC4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol
SMILES[C-]#[N+]c1cc(S(=O)(=O)N2c3ccc(CC)cc3CCC2CC)ccc1O
InChIInChI=1S/C20H22N2O3S/c1-4-14-6-10-19-15(12-14)7-8-16(5-2)22(19)26(24,25)17-9-11-20(23)18(13-17)21-3/h6,9-13,16,23H,4-5,7-8H2,1-2H3
InChIKeyAISBMUKFFRKOCY-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.43
Rot. Bonds4

About 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol

4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol (PubChem CID 154608822) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol.

Molecular Properties

Compound Name4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol
PubChem CID154608822
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol
SMILES[C-]#[N+]c1cc(S(=O)(=O)N2c3ccc(CC)cc3CCC2CC)ccc1O
InChIInChI=1S/C20H22N2O3S/c1-4-14-6-10-19-15(12-14)7-8-16(5-2)22(19)26(24,25)17-9-11-20(23)18(13-17)21-3/h6,9-13,16,23H,4-5,7-8H2,1-2H3
InChIKeyAISBMUKFFRKOCY-UHFFFAOYSA-N
XLogP4.43
TPSA61.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-[(6-tert-butyl-2-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxybenzoate
CID 155021889
[5-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxiran-2-yl)phenyl]methyl acetate
CID 154608852
1-[5-[[(2S,3R)-6-ethyl-3-hydroxy-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-hydroxyphenyl]ethanone
CID 159466462
6-ethyl-2-methyl-1-[4-[(1S)-1-(thian-4-yl)ethoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 155031922
1-(6-ethyl-1-methyl-3,4-dihydro-2H-quinolin-2-yl)-N-methylmethanamine
CID 84623138
[5-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]-2-(oxan-4-ylmethoxy)phenyl]methanol
CID 138518572
2-but-2-ynoxy-5-[(2-cyclopropyl-6-ethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]benzoic acid
CID 175141793
6-ethyl-1-methyl-3,4-dihydro-2H-quinoline-2-carboxylic acid
CID 84623301
(2S)-2-[4-[[(2S)-6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl]sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 154608843
2-[4-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]phenoxy]-2-(oxan-4-yl)ethanol
CID 138518234
methyl 5-[(6-ethyl-2-methyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-(oxan-4-ylmethoxy)benzoate
CID 138518307
1-[5-[(6-ethyl-2,4-dimethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-hydroxyphenyl]ethanone
CID 158563770

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol?
The IUPAC name of 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol (CID 154608822) is 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol.
What is the SMILES notation for 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol?
The canonical SMILES for 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol is [C-]#[N+]c1cc(S(=O)(=O)N2c3ccc(CC)cc3CCC2CC)ccc1O.
What is the InChIKey of 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol?
The InChIKey is AISBMUKFFRKOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-4-14-6-10-19-15(12-14)7-8-16(5-2)22(19)26(24,25)17-9-11-20(23)18(13-17)21-3/h6,9-13,16,23H,4-5,7-8H2,1-2H3.
What are the key properties of 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol?
4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol has a molecular weight of 370.47 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-diethyl-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]-2-isocyanophenol is sourced from PubChem (CID 154608822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).