[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate

C38H34ClN5O6S2 — CID 21042111

IUPAC[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
SMILESCN([C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1nccc2ccccc12
InChIInChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-33-8-4-2-6-28(33)18-20-40-36)35(38(45)44-24-22-43(23-25-44)31-14-12-30(39)13-15-31)26-27-10-16-32(17-11-27)50-52(48,49)37-34-9-5-3-7-29(34)19-21-41-37/h2-21,35H,22-26H2,1H3/t35-/m0/s1
InChIKeyVAXPDSPWWLTGLU-DHUJRADRSA-N
MW756.31 g/mol
LogP5.78
Rot. Bonds10

About [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate

[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate (PubChem CID 21042111) has the molecular formula C38H34ClN5O6S2 and a molecular weight of 756.31 g/mol. Its IUPAC name is [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate.

Molecular Properties

Compound Name[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
PubChem CID21042111
Molecular FormulaC38H34ClN5O6S2
Molecular Weight756.31 g/mol
Exact Mass755.16
IUPAC Name[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
SMILESCN([C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1nccc2ccccc12
InChIInChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-33-8-4-2-6-28(33)18-20-40-36)35(38(45)44-24-22-43(23-25-44)31-14-12-30(39)13-15-31)26-27-10-16-32(17-11-27)50-52(48,49)37-34-9-5-3-7-29(34)19-21-41-37/h2-21,35H,22-26H2,1H3/t35-/m0/s1
InChIKeyVAXPDSPWWLTGLU-DHUJRADRSA-N
XLogP5.78
TPSA130.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.31
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-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-[(2S)-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 21042105
[4-[(2S)-3-[4-(4-cyanophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate
CID 87887315
[4-[2-[isoquinolin-5-ylsulfonyl(methyl)amino]-3-oxo-3-(4-phenylpiperazin-1-yl)propyl]phenyl] isoquinoline-5-sulfonate
CID 3838
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxopropyl]phenyl] isoquinoline-5-sulfonate
CID 11125213
[4-[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-3-[4-(2-phenylethyl)piperazin-1-yl]propyl]phenyl] isoquinoline-1-sulfonate
CID 87886683
[2-[(4-chlorophenyl)methylsulfanyl]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 20967203
[4-[2-[isoquinolin-5-ylsulfinyl(methyl)amino]-3-oxo-3-piperidin-1-ylpropyl]phenyl] isoquinoline-5-sulfonate
CID 144649079
N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propoxyphenyl)prop-2-enamide
CID 67323971
(2S)-2-[(4-chlorophenyl)methyl-methylamino]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 40954300
N-[(4-chlorophenyl)methyl]-2,3-dihydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutanamide
CID 58922982
(2S)-2-[(4-chlorophenyl)sulfonyl-methylamino]-3-(4-phenoxyphenyl)propanoic acid
CID 100557158
(2S)-2-amino-1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22689945

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The IUPAC name of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate (CID 21042111) is [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate.
What is the SMILES notation for [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The canonical SMILES for [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate is CN([C@@H](Cc1ccc(OS(=O)(=O)c2nccc3ccccc23)cc1)C(=O)N1CCN(c2ccc(Cl)cc2)CC1)S(=O)(=O)c1nccc2ccccc12.
What is the InChIKey of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
The InChIKey is VAXPDSPWWLTGLU-DHUJRADRSA-N. The full InChI is InChI=1S/C38H34ClN5O6S2/c1-42(51(46,47)36-33-8-4-2-6-28(33)18-20-40-36)35(38(45)44-24-22-43(23-25-44)31-14-12-30(39)13-15-31)26-27-10-16-32(17-11-27)50-52(48,49)37-34-9-5-3-7-29(34)19-21-41-37/h2-21,35H,22-26H2,1H3/t35-/m0/s1.
What are the key properties of [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate?
[4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate has a molecular weight of 756.31 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-3-[4-(4-chlorophenyl)piperazin-1-yl]-2-[isoquinolin-1-ylsulfonyl(methyl)amino]-3-oxopropyl]phenyl] isoquinoline-1-sulfonate is sourced from PubChem (CID 21042111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).