2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C28H31F3N2O3S — CID 118074316

IUPAC2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2F)C3)c(F)c1
InChIInChI=1S/C28H31F3N2O3S/c1-2-3-4-5-14-36-24-9-11-28(27(31)17-24)32-37(34,35)25-10-7-21-18-33(13-12-20(21)15-25)19-22-6-8-23(29)16-26(22)30/h6-11,15-17,32H,2-5,12-14,18-19H2,1H3
InChIKeyPGHKQZYJZRQVJY-UHFFFAOYSA-N
MW532.63 g/mol
LogP6.42
Rot. Bonds11

About 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074316) has the molecular formula C28H31F3N2O3S and a molecular weight of 532.63 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074316
Molecular FormulaC28H31F3N2O3S
Molecular Weight532.63 g/mol
Exact Mass532.20
IUPAC Name2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2F)C3)c(F)c1
InChIInChI=1S/C28H31F3N2O3S/c1-2-3-4-5-14-36-24-9-11-28(27(31)17-24)32-37(34,35)25-10-7-21-18-33(13-12-20(21)15-25)19-22-6-8-23(29)16-26(22)30/h6-11,15-17,32H,2-5,12-14,18-19H2,1H3
InChIKeyPGHKQZYJZRQVJY-UHFFFAOYSA-N
XLogP6.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide with MolForge

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Launch Full Analysis

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
N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074276
2-[(6-tert-butyl-3-pyridinyl)methyl]-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594321
2-(2,2-dichloropentyl)-N-(2-fluoro-4-heptylphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074335
2-[2-(5-tert-butylpyrazin-2-yl)ethyl]-N-[2-fluoro-4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074363
N-[4-(3-cyclopentylpropyl)-2-fluorophenyl]-2-[(4-propan-2-yloxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594337
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
N-[2-(6-propoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethyl]methanesulfonamide
CID 75431193
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(3-methylbutoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 118074519
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
4-dodecoxy-N-(2-hydroxyphenyl)benzenesulfonamide
CID 22486758

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074316) is 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2ccc(F)cc2F)C3)c(F)c1.
What is the InChIKey of 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is PGHKQZYJZRQVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N2O3S/c1-2-3-4-5-14-36-24-9-11-28(27(31)17-24)32-37(34,35)25-10-7-21-18-33(13-12-20(21)15-25)19-22-6-8-23(29)16-26(22)30/h6-11,15-17,32H,2-5,12-14,18-19H2,1H3.
What are the key properties of 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 532.63 g/mol, XLogP of 6.42, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).