[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate

C31H28N4O6S2 — CID 142737940

IUPAC[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIInChI=1S/C31H28N4O6S2/c1-42(37,38)27-11-7-23(8-12-27)31(36)34-17-14-25(15-18-34)35-21-33-20-29(35)22-5-9-26(10-6-22)41-43(39,40)30-4-2-3-24-19-32-16-13-28(24)30/h2-13,16,19-21,25H,14-15,17-18H2,1H3
InChIKeyFQHKPLKVCZNGIO-UHFFFAOYSA-N
MW616.72 g/mol
LogP4.75
Rot. Bonds7

About [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate

[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate (PubChem CID 142737940) has the molecular formula C31H28N4O6S2 and a molecular weight of 616.72 g/mol. Its IUPAC name is [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate.

Molecular Properties

Compound Name[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
PubChem CID142737940
Molecular FormulaC31H28N4O6S2
Molecular Weight616.72 g/mol
Exact Mass616.15
IUPAC Name[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
SMILESCS(=O)(=O)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1
InChIInChI=1S/C31H28N4O6S2/c1-42(37,38)27-11-7-23(8-12-27)31(36)34-17-14-25(15-18-34)35-21-33-20-29(35)22-5-9-26(10-6-22)41-43(39,40)30-4-2-3-24-19-32-16-13-28(24)30/h2-13,16,19-21,25H,14-15,17-18H2,1H3
InChIKeyFQHKPLKVCZNGIO-UHFFFAOYSA-N
XLogP4.75
TPSA128.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.72
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[3-[1-(4-cyanobenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate
CID 142737929
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]imidazol-4-yl]phenyl] benzenesulfonate
CID 142737906
[4-[[3-[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 71465489
[4-[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]phenyl] isoquinoline-5-sulfonate
CID 118733201
[4-[[3-[1-[4-chloro-3-(trifluoromethyl)benzoyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733194
[4-[[3-[1-[2-(1-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714085
[4-[[3-[1-[2-(2-bicyclo[2.2.1]heptanyl)acetyl]piperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 118733193
[4-[[3-[1-(adamantane-1-carbonyl)-3-bromopiperidin-4-yl]-2,5-dioxoimidazolidin-4-yl]methyl]phenyl] isoquinoline-5-sulfonate
CID 142714074
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
4-(4-pyridin-3-yloxypiperidine-1-carbonyl)benzenesulfonamide
CID 77094306
1H-indol-5-yl isoquinoline-5-sulfonate
CID 142737908
1-(isoquinoline-5-carbonyl)-N,N-dimethylpiperidine-3-sulfonamide
CID 146086773

Frequently Asked Questions

What is the IUPAC name of [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
The IUPAC name of [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate (CID 142737940) is [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate.
What is the SMILES notation for [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
The canonical SMILES for [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate is CS(=O)(=O)c1ccc(C(=O)N2CCC(n3cncc3-c3ccc(OS(=O)(=O)c4cccc5cnccc45)cc3)CC2)cc1.
What is the InChIKey of [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
The InChIKey is FQHKPLKVCZNGIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O6S2/c1-42(37,38)27-11-7-23(8-12-27)31(36)34-17-14-25(15-18-34)35-21-33-20-29(35)22-5-9-26(10-6-22)41-43(39,40)30-4-2-3-24-19-32-16-13-28(24)30/h2-13,16,19-21,25H,14-15,17-18H2,1H3.
What are the key properties of [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate?
[4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate has a molecular weight of 616.72 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[1-(4-methylsulfonylbenzoyl)piperidin-4-yl]imidazol-4-yl]phenyl] isoquinoline-5-sulfonate is sourced from PubChem (CID 142737940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).