4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide

C24H20N4O3S — CID 46854491

IUPAC4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNC2=CC(=O)c3nc4ccccc4c4ccnc2c34)cc1
InChIInChI=1S/C24H20N4O3S/c1-15-6-8-16(9-7-15)32(30,31)27-13-12-25-20-14-21(29)24-22-18(10-11-26-23(20)22)17-4-2-3-5-19(17)28-24/h2-11,14,25,27H,12-13H2,1H3
InChIKeyHBALHLONFUQOEK-UHFFFAOYSA-N
MW444.52 g/mol
LogP3.20
Rot. Bonds6

About 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide

4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide (PubChem CID 46854491) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide
PubChem CID46854491
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCNC2=CC(=O)c3nc4ccccc4c4ccnc2c34)cc1
InChIInChI=1S/C24H20N4O3S/c1-15-6-8-16(9-7-15)32(30,31)27-13-12-25-20-14-21(29)24-22-18(10-11-26-23(20)22)17-4-2-3-5-19(17)28-24/h2-11,14,25,27H,12-13H2,1H3
InChIKeyHBALHLONFUQOEK-UHFFFAOYSA-N
XLogP3.20
TPSA101.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide (CID 46854491) is 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCCNC2=CC(=O)c3nc4ccccc4c4ccnc2c34)cc1.
What is the InChIKey of 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is HBALHLONFUQOEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O3S/c1-15-6-8-16(9-7-15)32(30,31)27-13-12-25-20-14-21(29)24-22-18(10-11-26-23(20)22)17-4-2-3-5-19(17)28-24/h2-11,14,25,27H,12-13H2,1H3.
What are the key properties of 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide?
4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 444.52 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[2-[(10-oxo-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,11,13,15-octaen-12-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 46854491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).