3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide

C31H26ClN3OS — CID 10530074

IUPAC3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cn(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc(Cl)c1
InChIInChI=1S/C31H26ClN3OS/c32-28-18-10-11-24(21-28)30(36)33-20-19-29-22-35(23-34-29)37-31(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-18,21-23H,19-20H2,(H,33,36)
InChIKeyQNTHPPNUFPRHRF-UHFFFAOYSA-N
MW524.09 g/mol
LogP7.00
Rot. Bonds9

About 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide

3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide (PubChem CID 10530074) has the molecular formula C31H26ClN3OS and a molecular weight of 524.09 g/mol. Its IUPAC name is 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide
PubChem CID10530074
Molecular FormulaC31H26ClN3OS
Molecular Weight524.09 g/mol
Exact Mass523.15
IUPAC Name3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide
SMILESO=C(NCCc1cn(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc(Cl)c1
InChIInChI=1S/C31H26ClN3OS/c32-28-18-10-11-24(21-28)30(36)33-20-19-29-22-35(23-34-29)37-31(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-18,21-23H,19-20H2,(H,33,36)
InChIKeyQNTHPPNUFPRHRF-UHFFFAOYSA-N
XLogP7.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.09
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide 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

1-(4-chlorophenyl)-3-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]urea
CID 10602506
3-chloro-N-[2-(2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110873509
3-chloro-N-(2-hydroxyethyl)benzamide
CID 2181761
3-chloro-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]benzamide
CID 110442056
3-chloro-N-[2-(2-imidazo[1,2-a]pyridin-2-ylethylamino)-2-oxoethyl]benzamide
CID 25429914
3-chloro-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]benzamide
CID 108571411
3-chloro-N-(2-thiophen-2-ylethyl)benzamide
CID 18111212
3-chloro-N-[2-oxo-2-[2-(1-phenylpyrazol-4-yl)ethylamino]ethyl]benzamide
CID 55504998
3-chloro-N-[2-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]benzamide
CID 110400922
3-chloro-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]benzamide
CID 35525667
3,4-dichloro-N-[2-(3-chlorophenyl)ethyl]benzamide
CID 888038
3-chloro-N-[2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 16889424

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide?
The IUPAC name of 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide (CID 10530074) is 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide.
What is the SMILES notation for 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide?
The canonical SMILES for 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide is O=C(NCCc1cn(SC(c2ccccc2)(c2ccccc2)c2ccccc2)cn1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide?
The InChIKey is QNTHPPNUFPRHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3OS/c32-28-18-10-11-24(21-28)30(36)33-20-19-29-22-35(23-34-29)37-31(25-12-4-1-5-13-25,26-14-6-2-7-15-26)27-16-8-3-9-17-27/h1-18,21-23H,19-20H2,(H,33,36).
What are the key properties of 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide?
3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide has a molecular weight of 524.09 g/mol, XLogP of 7.00, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-(1-tritylsulfanylimidazol-4-yl)ethyl]benzamide is sourced from PubChem (CID 10530074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).