N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C26H35FN2O2S — CID 102594402

IUPACN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIInChI=1S/C26H35FN2O2S/c1-19(2)29-15-14-22-17-24(12-11-23(22)18-29)32(30,31)28-26-13-10-21(16-25(26)27)9-5-8-20-6-3-4-7-20/h10-13,16-17,19-20,28H,3-9,14-15,18H2,1-2H3
InChIKeyQLMNTKZIHPERKD-UHFFFAOYSA-N
MW458.64 g/mol
LogP5.91
Rot. Bonds8

About N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 102594402) has the molecular formula C26H35FN2O2S and a molecular weight of 458.64 g/mol. Its IUPAC name is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID102594402
Molecular FormulaC26H35FN2O2S
Molecular Weight458.64 g/mol
Exact Mass458.24
IUPAC NameN-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCC(C)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1
InChIInChI=1S/C26H35FN2O2S/c1-19(2)29-15-14-22-17-24(12-11-23(22)18-29)32(30,31)28-26-13-10-21(16-25(26)27)9-5-8-20-6-3-4-7-20/h10-13,16-17,19-20,28H,3-9,14-15,18H2,1-2H3
InChIKeyQLMNTKZIHPERKD-UHFFFAOYSA-N
XLogP5.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide with MolForge

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Related Compounds

4-butyl-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzenesulfonamide
CID 11163741
4-propan-2-yl-N-[4-[(1R,5S)-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]benzenesulfonamide
CID 16123138
N-[4-[(1R,5S)-3-ethyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123140
N-[4-[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-1-yl]phenyl]-4-propan-2-ylbenzenesulfonamide
CID 16123241
4-butyl-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzenesulfonamide
CID 44425700
N-(3,4-dimethylphenyl)-4-[1-(4-piperidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 44525841
N-(3-methyl-4-propan-2-ylphenyl)-3-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethyl]benzenesulfonamide
CID 44526080
4-phenyl-N-[4-[2-[2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]ethyl]phenyl]benzenesulfonamide
CID 44526733
4-butyl-N-(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide
CID 46882302
(3R,4S)-1-[(2-fluoro-6-methylphenyl)methyl]-N,N-dimethyl-4-[4-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]pyrrolidin-3-amine
CID 137648271
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 89913823
2-[2-(4-tert-butylphenyl)ethyl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 89939222

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 102594402) is N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CC(C)N1CCc2cc(S(=O)(=O)Nc3ccc(CCCC4CCCC4)cc3F)ccc2C1.
What is the InChIKey of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is QLMNTKZIHPERKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2S/c1-19(2)29-15-14-22-17-24(12-11-23(22)18-29)32(30,31)28-26-13-10-21(16-25(26)27)9-5-8-20-6-3-4-7-20/h10-13,16-17,19-20,28H,3-9,14-15,18H2,1-2H3.
What are the key properties of N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 458.64 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-propan-2-yl-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 102594402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).