2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

C29H35FN2O2S — CID 118074357

IUPAC2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)N1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C1
InChIInChI=1S/C29H35FN2O2S/c1-5-27(18-21-6-9-24(10-7-21)29(2,3)4)32-17-16-22-19-28(15-8-23(22)20-32)35(33,34)31-26-13-11-25(30)12-14-26/h6-15,19,27,31H,5,16-18,20H2,1-4H3
InChIKeyPDQAEUQPHKNMIG-UHFFFAOYSA-N
MW494.68 g/mol
LogP6.30
Rot. Bonds7

About 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide

2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (PubChem CID 118074357) has the molecular formula C29H35FN2O2S and a molecular weight of 494.68 g/mol. Its IUPAC name is 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.

Molecular Properties

Compound Name2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
PubChem CID118074357
Molecular FormulaC29H35FN2O2S
Molecular Weight494.68 g/mol
Exact Mass494.24
IUPAC Name2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
SMILESCCC(Cc1ccc(C(C)(C)C)cc1)N1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C1
InChIInChI=1S/C29H35FN2O2S/c1-5-27(18-21-6-9-24(10-7-21)29(2,3)4)32-17-16-22-19-28(15-8-23(22)20-32)35(33,34)31-26-13-11-25(30)12-14-26/h6-15,19,27,31H,5,16-18,20H2,1-4H3
InChIKeyPDQAEUQPHKNMIG-UHFFFAOYSA-N
XLogP6.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-tert-butylphenyl)ethyl]-N-[4-(3-phenylpropoxy)phenyl]-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074275
4-tert-butyl-N-(3-propyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)benzenesulfonamide;hydrochloride
CID 67228465
2-[2-(4-tert-butylphenyl)ethyl]-N-(2-fluoro-4-hydroxyphenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide
CID 118074354
N-[2-(4-fluorophenyl)propan-2-yl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 113091816
N-butan-2-yl-1-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)phenyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 146061910
N-(4-ethylphenyl)-1-(4-fluorobenzoyl)-3,4-dihydro-2H-quinoline-6-sulfonamide
CID 17248111
N-[3-(2-methylbutyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 67228760
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-tert-butylbenzenesulfonamide
CID 16943703
4-tert-butyl-N-[2-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]benzenesulfonamide
CID 16943892
4-ethyl-N-[1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 27368912
N-(4-tert-butylphenyl)-1-methyl-2-oxo-3H-indole-5-sulfonamide
CID 25417077
2-(2,2,2-trifluoroacetyl)-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 3583163

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The IUPAC name of 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide (CID 118074357) is 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide.
What is the SMILES notation for 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The canonical SMILES for 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is CCC(Cc1ccc(C(C)(C)C)cc1)N1CCc2cc(S(=O)(=O)Nc3ccc(F)cc3)ccc2C1.
What is the InChIKey of 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
The InChIKey is PDQAEUQPHKNMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O2S/c1-5-27(18-21-6-9-24(10-7-21)29(2,3)4)32-17-16-22-19-28(15-8-23(22)20-32)35(33,34)31-26-13-11-25(30)12-14-26/h6-15,19,27,31H,5,16-18,20H2,1-4H3.
What are the key properties of 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide?
2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide has a molecular weight of 494.68 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-tert-butylphenyl)butan-2-yl]-N-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-6-sulfonamide is sourced from PubChem (CID 118074357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).