N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide

C37H34N4O2S — CID 70146598

IUPACN-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCN(C)CNS(=O)(=O)c1ccccc1-c1ccc(Cn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C37H34N4O2S/c1-40(2)27-38-44(42,43)34-21-13-12-20-33(34)29-24-22-28(23-25-29)26-41-36(31-16-8-4-9-17-31)35(30-14-6-3-7-15-30)39-37(41)32-18-10-5-11-19-32/h3-25,38H,26-27H2,1-2H3
InChIKeyGDTYYZOTGXYYID-UHFFFAOYSA-N
MW598.77 g/mol
LogP7.40
Rot. Bonds10

About N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide

N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 70146598) has the molecular formula C37H34N4O2S and a molecular weight of 598.77 g/mol. Its IUPAC name is N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide
PubChem CID70146598
Molecular FormulaC37H34N4O2S
Molecular Weight598.77 g/mol
Exact Mass598.24
IUPAC NameN-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide
SMILESCN(C)CNS(=O)(=O)c1ccccc1-c1ccc(Cn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1
InChIInChI=1S/C37H34N4O2S/c1-40(2)27-38-44(42,43)34-21-13-12-20-33(34)29-24-22-28(23-25-29)26-41-36(31-16-8-4-9-17-31)35(30-14-6-3-7-15-30)39-37(41)32-18-10-5-11-19-32/h3-25,38H,26-27H2,1-2H3
InChIKeyGDTYYZOTGXYYID-UHFFFAOYSA-N
XLogP7.40
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.77
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]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 N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide (CID 70146598) is N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide is CN(C)CNS(=O)(=O)c1ccccc1-c1ccc(Cn2c(-c3ccccc3)nc(-c3ccccc3)c2-c2ccccc2)cc1.
What is the InChIKey of N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is GDTYYZOTGXYYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O2S/c1-40(2)27-38-44(42,43)34-21-13-12-20-33(34)29-24-22-28(23-25-29)26-41-36(31-16-8-4-9-17-31)35(30-14-6-3-7-15-30)39-37(41)32-18-10-5-11-19-32/h3-25,38H,26-27H2,1-2H3.
What are the key properties of N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide?
N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 598.77 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(dimethylamino)methyl]-2-[4-[(2,4,5-triphenylimidazol-1-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 70146598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).