N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide

C32H31N3O2S2 — CID 139217175

IUPACN,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide
SMILESCCSc1ncc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C32H31N3O2S2/c1-3-38-32-33-22-31(35(32)29-18-14-25(2)15-19-29)28-16-20-30(21-17-28)39(36,37)34(23-26-10-6-4-7-11-26)24-27-12-8-5-9-13-27/h4-22H,3,23-24H2,1-2H3
InChIKeyVCTYMRVQMWFYDA-UHFFFAOYSA-N
MW553.75 g/mol
LogP7.35
Rot. Bonds10

About N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide

N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide (PubChem CID 139217175) has the molecular formula C32H31N3O2S2 and a molecular weight of 553.75 g/mol. Its IUPAC name is N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide
PubChem CID139217175
Molecular FormulaC32H31N3O2S2
Molecular Weight553.75 g/mol
Exact Mass553.19
IUPAC NameN,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide
SMILESCCSc1ncc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(C)cc1
InChIInChI=1S/C32H31N3O2S2/c1-3-38-32-33-22-31(35(32)29-18-14-25(2)15-19-29)28-16-20-30(21-17-28)39(36,37)34(23-26-10-6-4-7-11-26)24-27-12-8-5-9-13-27/h4-22H,3,23-24H2,1-2H3
InChIKeyVCTYMRVQMWFYDA-UHFFFAOYSA-N
XLogP7.35
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.75
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-dibenzyl-4-[3-(4-chlorophenyl)-2-methylsulfanylimidazol-4-yl]benzenesulfonamide
CID 139217178
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-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 56833773
N,N-bis[2-[benzyl-(4-methylphenyl)sulfonylamino]ethyl]-4-methylbenzenesulfonamide
CID 10700219
N,N-dibenzyl-4-[3-(4-fluorophenyl)-2-oxo-1,3-oxazol-4-yl]benzenesulfonamide
CID 10720596
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-methylbenzenesulfonamide
CID 71624052
N-benzyl-N-[(4-methylphenyl)methyl]-4-(2H-tetrazol-5-yl)benzenesulfonamide
CID 123162649
2-[1-(4-methylphenyl)-5-phenylimidazol-2-yl]sulfanyl-N-(3-sulfamoylphenyl)acetamide
CID 46806459
N-benzyl-N-[2-[benzyl-(4-methylphenyl)sulfonylamino]ethynyl]-4-methylbenzenesulfonamide
CID 162397950
N,N-dibenzyl-4-ethoxybenzenesulfonamide
CID 1338803
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-phenylbenzenesulfonamide
CID 71623285

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide?
The IUPAC name of N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide (CID 139217175) is N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide?
The canonical SMILES for N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide is CCSc1ncc(-c2ccc(S(=O)(=O)N(Cc3ccccc3)Cc3ccccc3)cc2)n1-c1ccc(C)cc1.
What is the InChIKey of N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide?
The InChIKey is VCTYMRVQMWFYDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S2/c1-3-38-32-33-22-31(35(32)29-18-14-25(2)15-19-29)28-16-20-30(21-17-28)39(36,37)34(23-26-10-6-4-7-11-26)24-27-12-8-5-9-13-27/h4-22H,3,23-24H2,1-2H3.
What are the key properties of N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide?
N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide has a molecular weight of 553.75 g/mol, XLogP of 7.35, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-4-[2-ethylsulfanyl-3-(4-methylphenyl)imidazol-4-yl]benzenesulfonamide is sourced from PubChem (CID 139217175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).