N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide

C30H26ClN3O2S2 — CID 139217178

IUPACN,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide
SMILESCSc1ncc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C30H26ClN3O2S2/c1-37-30-32-20-29(34(30)27-16-14-26(31)15-17-27)25-12-18-28(19-13-25)38(35,36)33(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-20H,21-22H2,1H3
InChIKeyKBPOQQBOFDYLOY-UHFFFAOYSA-N
MW560.14 g/mol
LogP7.31
Rot. Bonds9

About N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide

N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide (PubChem CID 139217178) has the molecular formula C30H26ClN3O2S2 and a molecular weight of 560.14 g/mol. Its IUPAC name is N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide
PubChem CID139217178
Molecular FormulaC30H26ClN3O2S2
Molecular Weight560.14 g/mol
Exact Mass559.12
IUPAC NameN,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide
SMILESCSc1ncc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(Cl)cc1
InChIInChI=1S/C30H26ClN3O2S2/c1-37-30-32-20-29(34(30)27-16-14-26(31)15-17-27)25-12-18-28(19-13-25)38(35,36)33(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-20H,21-22H2,1H3
InChIKeyKBPOQQBOFDYLOY-UHFFFAOYSA-N
XLogP7.31
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.14
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide
CID 139217175
N,N-dibenzyl-4-[5-ethylsulfanyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]benzenesulfonamide
CID 23658868
N,N-dibenzyl-4-[3-(4-methylphenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 10529712
N,N-dibenzyl-4-[3-(4-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 10720596
N,N-dibenzyl-6-chloropyridine-3-sulfonamide
CID 2433225
N,N-dibenzyl-4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 56833773
N,N-dibenzyl-4-[3-(3,4-dichlorophenyl)-5-methyl-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 10793337
N-benzyl-4-chloro-N-(cyanomethyl)benzenesulfonamide
CID 51141061
3-[benzyl-(4-chlorophenyl)sulfonylamino]propanoic acid
CID 45472536
N,N-dibenzyl-4-[2-(4-chlorophenoxy)acetyl]benzenesulfonamide
CID 18669510
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N-benzyl-4-chloro-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 112759604

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide (CID 139217178) is N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide is CSc1ncc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(Cl)cc1.
What is the InChIKey of N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide?
The InChIKey is KBPOQQBOFDYLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O2S2/c1-37-30-32-20-29(34(30)27-16-14-26(31)15-17-27)25-12-18-28(19-13-25)38(35,36)33(21-23-8-4-2-5-9-23)22-24-10-6-3-7-11-24/h2-20H,21-22H2,1H3.
What are the key properties of N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide?
N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide has a molecular weight of 560.14 g/mol, XLogP of 7.31, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 139217178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).