N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide

C27H27N5O4S — CID 135875747

IUPACN-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(NS(=O)(=O)c5ccccc5)cc34)cc2)CC1
InChIInChI=1S/C27H27N5O4S/c1-31-13-15-32(16-14-31)21-10-7-19(8-11-21)28-18-25-24-17-20(9-12-23(24)26(33)29-27(25)34)30-37(35,36)22-5-3-2-4-6-22/h2-12,17-18,30H,13-16H2,1H3,(H2,29,33,34)/b28-18+
InChIKeyBWQQNVYOZZUWPH-MTDXEUNCSA-N
MW517.61 g/mol
LogP3.54
Rot. Bonds6

About N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide

N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide (PubChem CID 135875747) has the molecular formula C27H27N5O4S and a molecular weight of 517.61 g/mol. Its IUPAC name is N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide
PubChem CID135875747
Molecular FormulaC27H27N5O4S
Molecular Weight517.61 g/mol
Exact Mass517.18
IUPAC NameN-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide
SMILESCN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(NS(=O)(=O)c5ccccc5)cc34)cc2)CC1
InChIInChI=1S/C27H27N5O4S/c1-31-13-15-32(16-14-31)21-10-7-19(8-11-21)28-18-25-24-17-20(9-12-23(24)26(33)29-27(25)34)30-37(35,36)22-5-3-2-4-6-22/h2-12,17-18,30H,13-16H2,1H3,(H2,29,33,34)/b28-18+
InChIKeyBWQQNVYOZZUWPH-MTDXEUNCSA-N
XLogP3.54
TPSA118.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.61
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4Z)-6-[(3-acetylphenyl)amino]-4-({[4-(4-methylpiperazin-1-yl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135610893
(4Z)-6-Anilino-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylene)isoquinoline-1,3(2H,4H)-dione
CID 135875719
(4Z)-6-[(4-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875722
(4Z)-6-[(3-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875729
4-{[(4Z)-1,3-dioxo-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinolin-6-yl]amino}benzamide
CID 135875738
(4Z)-4-[({4-[(dimethylamino)methyl]phenyl}amino)methylidene]-6-(phenylamino)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875749
(4Z)-4-({[4-(3,5-dimethylpiperazin-1-yl)phenyl]amino}methylidene)-6-[(3-acetylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875753
(4Z)-6-[(2-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875720
(4Z)-6-[(4-acetylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875730
(4Z)-6-[(3-fluorophenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875734
(4Z)-4-[({4-[(diethylamino)methyl]phenyl}amino)methylidene]-6-[(4-methylphenyl)amino]-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875754
(4Z)-6-[(3-methylphenyl)amino]-4-({[4-(piperidin-1-ylmethyl)phenyl]amino}methylidene)-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 135875721

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
The IUPAC name of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide (CID 135875747) is N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide.
What is the SMILES notation for N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
The canonical SMILES for N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide is CN1CCN(c2ccc(/N=C/c3c(O)[nH]c(=O)c4ccc(NS(=O)(=O)c5ccccc5)cc34)cc2)CC1.
What is the InChIKey of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
The InChIKey is BWQQNVYOZZUWPH-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H27N5O4S/c1-31-13-15-32(16-14-31)21-10-7-19(8-11-21)28-18-25-24-17-20(9-12-23(24)26(33)29-27(25)34)30-37(35,36)22-5-3-2-4-6-22/h2-12,17-18,30H,13-16H2,1H3,(H2,29,33,34)/b28-18+.
What are the key properties of N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide?
N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide has a molecular weight of 517.61 g/mol, XLogP of 3.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-4-[[4-(4-methylpiperazin-1-yl)phenyl]iminomethyl]-1-oxo-2H-isoquinolin-6-yl]benzenesulfonamide is sourced from PubChem (CID 135875747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).