4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

C23H25N5O5S — CID 43044632

IUPAC4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1
InChIInChI=1S/C23H25N5O5S/c1-17-2-4-18(5-3-17)34(32,33)25-11-9-23(29)27-14-12-26(13-15-27)21-6-7-22(28(30)31)20-16-24-10-8-19(20)21/h2-8,10,16,25H,9,11-15H2,1H3
InChIKeyVYEZLVWPZJZPKZ-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.47
Rot. Bonds7

About 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide

4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (PubChem CID 43044632) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
PubChem CID43044632
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1
InChIInChI=1S/C23H25N5O5S/c1-17-2-4-18(5-3-17)34(32,33)25-11-9-23(29)27-14-12-26(13-15-27)21-6-7-22(28(30)31)20-16-24-10-8-19(20)21/h2-8,10,16,25H,9,11-15H2,1H3
InChIKeyVYEZLVWPZJZPKZ-UHFFFAOYSA-N
XLogP2.47
TPSA125.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide 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

5-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-8-nitroisoquinoline
CID 17486895
1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 4877420
N-(4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 25470758
2-morpholin-4-yl-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 55500764
N-(3-methylphenyl)-2-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]sulfanylacetamide
CID 43044624
4-methyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzenesulfonamide
CID 17154059
2-cyclopentyloxy-1-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]ethanone
CID 47048115
morpholin-4-yl-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]methanone
CID 51322859
N-[3-(azepan-1-yl)-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9314922
N-(3-bromo-4-methylphenyl)-2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]acetamide
CID 42010146
N-[2-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 43044619
5-(4-methylsulfonyl-1,4-diazepan-1-yl)-8-nitroisoquinoline
CID 36657808

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide (CID 43044632) is 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)N2CCN(c3ccc([N+](=O)[O-])c4cnccc34)CC2)cc1.
What is the InChIKey of 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
The InChIKey is VYEZLVWPZJZPKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-17-2-4-18(5-3-17)34(32,33)25-11-9-23(29)27-14-12-26(13-15-27)21-6-7-22(28(30)31)20-16-24-10-8-19(20)21/h2-8,10,16,25H,9,11-15H2,1H3.
What are the key properties of 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide?
4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide has a molecular weight of 483.55 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-[4-(8-nitroisoquinolin-5-yl)piperazin-1-yl]-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 43044632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).