N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C29H31F5N2O3S — CID 118074320

IUPACN-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C3)c(F)c1
InChIInChI=1S/C29H31F5N2O3S/c1-2-3-4-5-12-39-25-7-9-28(27(31)17-25)35-40(37,38)26-8-6-22-19-36(11-10-21(22)15-26)18-20-13-23(29(32,33)34)16-24(30)14-20/h6-9,13-17,35H,2-5,10-12,18-19H2,1H3
InChIKeyMQXVNDITTVKINZ-UHFFFAOYSA-N
MW582.64 g/mol
LogP7.30
Rot. Bonds11

About N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide

N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074320) has the molecular formula C29H31F5N2O3S and a molecular weight of 582.64 g/mol. Its IUPAC name is N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound NameN-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074320
Molecular FormulaC29H31F5N2O3S
Molecular Weight582.64 g/mol
Exact Mass582.20
IUPAC NameN-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C3)c(F)c1
InChIInChI=1S/C29H31F5N2O3S/c1-2-3-4-5-12-39-25-7-9-28(27(31)17-25)35-40(37,38)26-8-6-22-19-36(11-10-21(22)15-26)18-20-13-23(29(32,33)34)16-24(30)14-20/h6-9,13-17,35H,2-5,10-12,18-19H2,1H3
InChIKeyMQXVNDITTVKINZ-UHFFFAOYSA-N
XLogP7.30
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 57.30
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

2-[(2,4-difluorophenyl)methyl]-N-(2-fluoro-4-hexoxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074316
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
6-methylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline
CID 118922461
N-(4-pentoxyphenyl)-2-(2,2,2-trifluoroacetyl)-1,3-dihydroisoindole-5-sulfonamide
CID 118074216
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-[(1-propan-2-ylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 102594310
N-(4-tert-butylphenyl)-5-[[2-fluoro-4-(2-pyridin-2-ylethoxy)phenyl]sulfamoyl]-1,3-dihydroisoindole-2-carboxamide
CID 102594397

Frequently Asked Questions

What is the IUPAC name of N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074320) is N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCCCCCOc1ccc(NS(=O)(=O)c2ccc3c(c2)CCN(Cc2cc(F)cc(C(F)(F)F)c2)C3)c(F)c1.
What is the InChIKey of N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is MQXVNDITTVKINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F5N2O3S/c1-2-3-4-5-12-39-25-7-9-28(27(31)17-25)35-40(37,38)26-8-6-22-19-36(11-10-21(22)15-26)18-20-13-23(29(32,33)34)16-24(30)14-20/h6-9,13-17,35H,2-5,10-12,18-19H2,1H3.
What are the key properties of N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 582.64 g/mol, XLogP of 7.30, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-hexoxyphenyl)-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).