4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide

C40H34N4O4S2 — CID 19783564

IUPAC4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(CNS(=O)(=O)c5ccc(C)cc5)nc4c3n2)cc1
InChIInChI=1S/C40H34N4O4S2/c1-27-13-17-33(18-14-27)49(45,46)41-25-31-23-37(29-9-5-3-6-10-29)35-21-22-36-38(30-11-7-4-8-12-30)24-32(44-40(36)39(35)43-31)26-42-50(47,48)34-19-15-28(2)16-20-34/h3-24,41-42H,25-26H2,1-2H3
InChIKeyCFUXIQWMWXGVBH-UHFFFAOYSA-N
MW698.87 g/mol
LogP7.69
Rot. Bonds10

About 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide

4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide (PubChem CID 19783564) has the molecular formula C40H34N4O4S2 and a molecular weight of 698.87 g/mol. Its IUPAC name is 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide
PubChem CID19783564
Molecular FormulaC40H34N4O4S2
Molecular Weight698.87 g/mol
Exact Mass698.20
IUPAC Name4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(CNS(=O)(=O)c5ccc(C)cc5)nc4c3n2)cc1
InChIInChI=1S/C40H34N4O4S2/c1-27-13-17-33(18-14-27)49(45,46)41-25-31-23-37(29-9-5-3-6-10-29)35-21-22-36-38(30-11-7-4-8-12-30)24-32(44-40(36)39(35)43-31)26-42-50(47,48)34-19-15-28(2)16-20-34/h3-24,41-42H,25-26H2,1-2H3
InChIKeyCFUXIQWMWXGVBH-UHFFFAOYSA-N
XLogP7.69
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.87
LogP ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]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

9-methyl-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
CID 16759925
bathocuproine disulfonic acid, disodium salt
CID 15678335
1,10-Phenanthroline, 4-methylbenzenesulfonate (1:1)
CID 175526
3-methyl-9-(trifluoromethyl)-5H-quinolino[8,7-c][1,2]benzothiazine 6,6-dioxide
CID 16759559
N-Methyl-4''-[3-methyl-5-(trifluoromethyl)quinoxalin-2-yl]biphenyl-3-sulfonamide
CID 46202904
Benzenesulfonic acid, 4,4'-(1,10-phenanthroline-4,7-diyl)bis-, sodium salt (1:2)
CID 104311
Cambridge id 5175151
CID 739451
4-phenyl-N-quinolin-8-ylbenzenesulfonamide
CID 3809258
4-Methylbenzenesulfonate;1,10-phenanthrolin-10-ium
CID 16196049
4-methyl-N-(5-pyridin-3-ylquinolin-8-yl)benzenesulfonamide
CID 118873465
Bathocuproine disulfonic acid
CID 170300
Sodium 4,4'-(1,10-phenanthroline-4,7-diyl)dibenzenesulfonate xhydrate
CID 22056818

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide (CID 19783564) is 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cc(-c3ccccc3)c3ccc4c(-c5ccccc5)cc(CNS(=O)(=O)c5ccc(C)cc5)nc4c3n2)cc1.
What is the InChIKey of 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide?
The InChIKey is CFUXIQWMWXGVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N4O4S2/c1-27-13-17-33(18-14-27)49(45,46)41-25-31-23-37(29-9-5-3-6-10-29)35-21-22-36-38(30-11-7-4-8-12-30)24-32(44-40(36)39(35)43-31)26-42-50(47,48)34-19-15-28(2)16-20-34/h3-24,41-42H,25-26H2,1-2H3.
What are the key properties of 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide?
4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide has a molecular weight of 698.87 g/mol, XLogP of 7.69, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[[9-[[(4-methylphenyl)sulfonylamino]methyl]-4,7-diphenyl-1,10-phenanthrolin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 19783564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).