N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide

C26H21FN4O2S — CID 74341799

IUPACN-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c1-17(18-9-11-22(27)12-10-18)31-34(32,33)23-8-4-7-20(13-23)25-16-29-26(30-25)24-14-19-5-2-3-6-21(19)15-28-24/h2-17,31H,1H3,(H,29,30)
InChIKeyDFNKSKCHBRQZRR-UHFFFAOYSA-N
MW472.55 g/mol
LogP5.47
Rot. Bonds6

About N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide

N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide (PubChem CID 74341799) has the molecular formula C26H21FN4O2S and a molecular weight of 472.55 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide
PubChem CID74341799
Molecular FormulaC26H21FN4O2S
Molecular Weight472.55 g/mol
Exact Mass472.14
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide
SMILESCC(NS(=O)(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
InChIInChI=1S/C26H21FN4O2S/c1-17(18-9-11-22(27)12-10-18)31-34(32,33)23-8-4-7-20(13-23)25-16-29-26(30-25)24-14-19-5-2-3-6-21(19)15-28-24/h2-17,31H,1H3,(H,29,30)
InChIKeyDFNKSKCHBRQZRR-UHFFFAOYSA-N
XLogP5.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide with MolForge

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Related Compounds

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CID 176155
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N-[2-(2-fluorophenyl)ethyl]-4-[4-(4-fluorophenyl)piperazin-1-yl]-N-(1H-imidazol-4-ylmethyl)benzenesulfonamide
CID 483308
N-(cyclohexylmethyl)-N-(1H-imidazol-4-ylmethyl)-4-[[4-(2-pyridyl)piperazin-1-yl]methyl]benzenesulfonamide
CID 483315
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CID 10151762
SB 203580, Sulfone
CID 6610350
N-methyl-N-[[4-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]cyclohexyl]methyl]benzenesulfonamide
CID 10310958
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CID 10549950
4-[5-(Isoquinoline-5-sulfonylamino)-1-methyl-1H-benzoimidazol-2-ylmethyl]-benzamidine
CID 10961694
4-(4-fluorophenyl)sulfonyl-1-(1H-imidazol-5-ylmethyl)-2-(2-phenylethyl)-3,5-dihydro-2H-1,4-benzodiazepine
CID 11584008
N-[2-(Aminomethyl)-4-fluorobenzyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide (CID 74341799) is N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide is CC(NS(=O)(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide?
The InChIKey is DFNKSKCHBRQZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O2S/c1-17(18-9-11-22(27)12-10-18)31-34(32,33)23-8-4-7-20(13-23)25-16-29-26(30-25)24-14-19-5-2-3-6-21(19)15-28-24/h2-17,31H,1H3,(H,29,30).
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide?
N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide has a molecular weight of 472.55 g/mol, XLogP of 5.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-(2-isoquinolin-3-yl-1H-imidazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 74341799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).