4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide

C23H18Cl3N3OS — CID 69243092

IUPAC4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide
SMILESO=C(NCCCl)c1ccc(-n2c(SCc3ccc(Cl)cc3)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H18Cl3N3OS/c24-11-12-27-22(30)16-3-8-19(9-4-16)29-21-13-18(26)7-10-20(21)28-23(29)31-14-15-1-5-17(25)6-2-15/h1-10,13H,11-12,14H2,(H,27,30)
InChIKeyQAYGIMJHRXZWDM-UHFFFAOYSA-N
MW490.84 g/mol
LogP6.59
Rot. Bonds7

About 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide

4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide (PubChem CID 69243092) has the molecular formula C23H18Cl3N3OS and a molecular weight of 490.84 g/mol. Its IUPAC name is 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide.

Molecular Properties

Compound Name4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide
PubChem CID69243092
Molecular FormulaC23H18Cl3N3OS
Molecular Weight490.84 g/mol
Exact Mass489.02
IUPAC Name4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide
SMILESO=C(NCCCl)c1ccc(-n2c(SCc3ccc(Cl)cc3)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H18Cl3N3OS/c24-11-12-27-22(30)16-3-8-19(9-4-16)29-21-13-18(26)7-10-20(21)28-23(29)31-14-15-1-5-17(25)6-2-15/h1-10,13H,11-12,14H2,(H,27,30)
InChIKeyQAYGIMJHRXZWDM-UHFFFAOYSA-N
XLogP6.59
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.84
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-propoxyphenyl)benzimidazole
CID 69244842
6-chloro-2-[(4-chlorophenyl)methylsulfanyl]-1-[4-(methoxymethoxy)phenyl]benzimidazole
CID 66648557
2-[(4-bromophenyl)methylsulfanyl]-6-chloro-1-(4-ethoxyphenyl)benzimidazole
CID 69244977
2-[(4-chlorophenyl)methylsulfanyl]-3-(3,5-dimethylphenyl)-4-oxo-N-propylquinazoline-7-carboxamide
CID 46361951
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-(3-ethoxypropyl)benzamide
CID 50764041
2-[(4-fluorophenyl)methylsulfanyl]-3-methyl-N-propylbenzimidazole-5-carboxamide
CID 22522475
N-[2-(4-chlorophenyl)ethyl]-2-(1-phenylbenzimidazol-2-yl)sulfanylacetamide
CID 23940336
N-[[5-benzylsulfanyl-4-(5-chloro-2-methylphenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 42746491
N-[[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methoxybenzamide
CID 126358241
1-(4-butoxyphenyl)-2-[(4-chlorophenyl)methylsulfanyl]-5,6-dimethylbenzimidazole
CID 143210382
4-[[2-[(4-chlorophenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]methyl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
CID 50764050
N-[[5-benzylsulfanyl-4-(2,5-dichlorophenyl)-1,2,4-triazol-3-yl]methyl]benzamide
CID 4218334

Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide?
The IUPAC name of 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide (CID 69243092) is 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide.
What is the SMILES notation for 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide?
The canonical SMILES for 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide is O=C(NCCCl)c1ccc(-n2c(SCc3ccc(Cl)cc3)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide?
The InChIKey is QAYGIMJHRXZWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N3OS/c24-11-12-27-22(30)16-3-8-19(9-4-16)29-21-13-18(26)7-10-20(21)28-23(29)31-14-15-1-5-17(25)6-2-15/h1-10,13H,11-12,14H2,(H,27,30).
What are the key properties of 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide?
4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide has a molecular weight of 490.84 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[(4-chlorophenyl)methylsulfanyl]benzimidazol-1-yl]-N-(2-chloroethyl)benzamide is sourced from PubChem (CID 69243092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).