[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate

C21H25NO4S — CID 26528535

IUPAC[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
SMILESCC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C21H25NO4S/c1-4-15(2)19-9-5-6-10-21(19)26-27(24,25)18-11-12-20-17(14-18)8-7-13-22(20)16(3)23/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3/t15-/m1/s1
InChIKeyKRXKZWPKTIISOA-OAHLLOKOSA-N
MW387.50 g/mol
LogP4.27
Rot. Bonds5

About [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate

[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate (PubChem CID 26528535) has the molecular formula C21H25NO4S and a molecular weight of 387.50 g/mol. Its IUPAC name is [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate.

Molecular Properties

Compound Name[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
PubChem CID26528535
Molecular FormulaC21H25NO4S
Molecular Weight387.50 g/mol
Exact Mass387.15
IUPAC Name[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
SMILESCC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O
InChIInChI=1S/C21H25NO4S/c1-4-15(2)19-9-5-6-10-21(19)26-27(24,25)18-11-12-20-17(14-18)8-7-13-22(20)16(3)23/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3/t15-/m1/s1
InChIKeyKRXKZWPKTIISOA-OAHLLOKOSA-N
XLogP4.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

1-acetyl-N-butan-2-yl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 60681169
(2-carbamoylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527621
1-(6-ethylsulfonyl-3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 117031946
(2-phenylphenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26526977
1-acetyl-N-[1-(2-bromophenyl)ethyl]-N-propyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 55913777
(3,4-difluorophenyl) 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 51544921
1-acetyl-N-[(2R)-2-hydroxypropyl]-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 39452518
1-acetyl-N-(4-butan-2-ylphenyl)-2,3-dihydroindole-5-sulfonamide
CID 24509967
1-[6-(4-butan-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 113073014
sodium 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate
CID 112704982
1-acetyl-N-butyl-N-methyl-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 46361610
(2-chloro-4-fluorophenyl) 1-acetyl-2,3-dihydroindole-5-sulfonate
CID 26527276

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The IUPAC name of [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate (CID 26528535) is [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate.
What is the SMILES notation for [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The canonical SMILES for [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate is CC[C@@H](C)c1ccccc1OS(=O)(=O)c1ccc2c(c1)CCCN2C(C)=O.
What is the InChIKey of [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
The InChIKey is KRXKZWPKTIISOA-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H25NO4S/c1-4-15(2)19-9-5-6-10-21(19)26-27(24,25)18-11-12-20-17(14-18)8-7-13-22(20)16(3)23/h5-6,9-12,14-15H,4,7-8,13H2,1-3H3/t15-/m1/s1.
What are the key properties of [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate?
[2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate has a molecular weight of 387.50 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-butan-2-yl]phenyl] 1-acetyl-3,4-dihydro-2H-quinoline-6-sulfonate is sourced from PubChem (CID 26528535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).