N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C32H30F4N2O3S — CID 118074276

IUPACN-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(OCCCc2ccccc2)cc1F)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C32H30F4N2O3S/c33-30-20-28(41-18-4-7-23-5-2-1-3-6-23)13-15-31(30)37-42(39,40)29-14-10-26-22-38(17-16-25(26)19-29)21-24-8-11-27(12-9-24)32(34,35)36/h1-3,5-6,8-15,19-20,37H,4,7,16-18,21-22H2
InChIKeyIFGDINNTZOUFLA-UHFFFAOYSA-N
MW598.66 g/mol
LogP7.22
Rot. Bonds10

About N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074276) has the molecular formula C32H30F4N2O3S and a molecular weight of 598.66 g/mol. Its IUPAC name is N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074276
Molecular FormulaC32H30F4N2O3S
Molecular Weight598.66 g/mol
Exact Mass598.19
IUPAC NameN-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(OCCCc2ccccc2)cc1F)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C32H30F4N2O3S/c33-30-20-28(41-18-4-7-23-5-2-1-3-6-23)13-15-31(30)37-42(39,40)29-14-10-26-22-38(17-16-25(26)19-29)21-24-8-11-27(12-9-24)32(34,35)36/h1-3,5-6,8-15,19-20,37H,4,7,16-18,21-22H2
InChIKeyIFGDINNTZOUFLA-UHFFFAOYSA-N
XLogP7.22
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074320
N-(2-fluoro-4-hexoxyphenyl)-2-[[4-(1-hydroxy-2-methylpropan-2-yl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074271
2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074363
2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074275
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594337
2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074316
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594321
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(2-phenyl-1,3-thiazol-5-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074343
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(1-phenyltriazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 66547409
2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074335

Frequently Asked Questions

What is the IUPAC name of N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074276) is N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is O=S(=O)(Nc1ccc(OCCCc2ccccc2)cc1F)c1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is IFGDINNTZOUFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F4N2O3S/c33-30-20-28(41-18-4-7-23-5-2-1-3-6-23)13-15-31(30)37-42(39,40)29-14-10-26-22-38(17-16-25(26)19-29)21-24-8-11-27(12-9-24)32(34,35)36/h1-3,5-6,8-15,19-20,37H,4,7,16-18,21-22H2.
What are the key properties of N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 598.66 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).