N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C24H29FN2O4S — CID 168898221

IUPACN-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCN(C1(c2ccc(F)cc2)COC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(C)C)CC2
InChIInChI=1S/C24H29FN2O4S/c1-4-27(24(15-31-16-24)20-6-8-21(25)9-7-20)32(29,30)22-10-5-18-11-12-26(14-19(18)13-22)23(28)17(2)3/h5-10,13,17H,4,11-12,14-16H2,1-3H3
InChIKeyAFDIFDASSMHKQJ-UHFFFAOYSA-N
MW460.57 g/mol
LogP3.30
Rot. Bonds6

About N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 168898221) has the molecular formula C24H29FN2O4S and a molecular weight of 460.57 g/mol. Its IUPAC name is N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID168898221
Molecular FormulaC24H29FN2O4S
Molecular Weight460.57 g/mol
Exact Mass460.18
IUPAC NameN-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCCN(C1(c2ccc(F)cc2)COC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(C)C)CC2
InChIInChI=1S/C24H29FN2O4S/c1-4-27(24(15-31-16-24)20-6-8-21(25)9-7-20)32(29,30)22-10-5-18-11-12-26(14-19(18)13-22)23(28)17(2)3/h5-10,13,17H,4,11-12,14-16H2,1-3H3
InChIKeyAFDIFDASSMHKQJ-UHFFFAOYSA-N
XLogP3.30
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.57
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
4-fluoro-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzamide
CID 16943102
2-[2-(4-fluorophenyl)acetyl]-N-methyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110644286
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxobutan-2-yl]-4-fluorobenzenesulfonamide
CID 110497948
N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 175909460
N-[4-[[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamoyl]phenyl]propanamide
CID 16943946
1-[7-(1-aminopropyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 82175636
N-(cyclopropylmethyl)-2-[(2R)-2-hydroxypropanoyl]-N-propyl-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 70775255
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-4-propoxybenzenesulfonamide
CID 16943958
N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943910
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
N-butan-2-yl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110632531

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 168898221) is N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is CCN(C1(c2ccc(F)cc2)COC1)S(=O)(=O)c1ccc2c(c1)CN(C(=O)C(C)C)CC2.
What is the InChIKey of N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is AFDIFDASSMHKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O4S/c1-4-27(24(15-31-16-24)20-6-8-21(25)9-7-20)32(29,30)22-10-5-18-11-12-26(14-19(18)13-22)23(28)17(2)3/h5-10,13,17H,4,11-12,14-16H2,1-3H3.
What are the key properties of N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 460.57 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N-[3-(4-fluorophenyl)oxetan-3-yl]-2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 168898221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).