N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

C18H16F3IN2O3S — CID 3781441

IUPACN-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H16F3IN2O3S/c1-11-8-14(22)3-5-16(11)23-28(26,27)15-4-2-12-6-7-24(10-13(12)9-15)17(25)18(19,20)21/h2-5,8-9,23H,6-7,10H2,1H3
InChIKeyRVVPJQYSFWFDFR-UHFFFAOYSA-N
MW524.30 g/mol
LogP3.85
Rot. Bonds3

About N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide

N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (PubChem CID 3781441) has the molecular formula C18H16F3IN2O3S and a molecular weight of 524.30 g/mol. Its IUPAC name is N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
PubChem CID3781441
Molecular FormulaC18H16F3IN2O3S
Molecular Weight524.30 g/mol
Exact Mass523.99
IUPAC NameN-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
SMILESCc1cc(I)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C18H16F3IN2O3S/c1-11-8-14(22)3-5-16(11)23-28(26,27)15-4-2-12-6-7-24(10-13(12)9-15)17(25)18(19,20)21/h2-5,8-9,23H,6-7,10H2,1H3
InChIKeyRVVPJQYSFWFDFR-UHFFFAOYSA-N
XLogP3.85
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.30
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163
N-(2-bromo-4-propan-2-ylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3573165
N-cyclopentyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3835746
N-(3,3-dimethylbutan-2-yl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3800942
N-quinolin-5-yl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3850952
N-[4-(cyanomethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3829852
N-[3-bromo-5-(trifluoromethyl)phenyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 5100769
N-(1-phenylpropyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3814923
N-cyclohexyl-N-methyl-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 4585249
2-acetyl-N-(5-acetyl-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110618453
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 21091759
N-[2-(3,5-dimethoxyphenyl)ethyl]-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3811520

Frequently Asked Questions

What is the IUPAC name of N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The IUPAC name of N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide (CID 3781441) is N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide.
What is the SMILES notation for N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The canonical SMILES for N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is Cc1cc(I)ccc1NS(=O)(=O)c1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
The InChIKey is RVVPJQYSFWFDFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN2O3S/c1-11-8-14(22)3-5-16(11)23-28(26,27)15-4-2-12-6-7-24(10-13(12)9-15)17(25)18(19,20)21/h2-5,8-9,23H,6-7,10H2,1H3.
What are the key properties of N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide?
N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide has a molecular weight of 524.30 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodo-2-methylphenyl)-2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide is sourced from PubChem (CID 3781441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).