4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide

C22H18ClN3O2S2 — CID 18463799

IUPAC4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClN3O2S2/c23-18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)30(24,27)28)26-22(25-20)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,26)(H2,24,27,28)
InChIKeyDHMRMZHHUHPMEO-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.34
Rot. Bonds6

About 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide

4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide (PubChem CID 18463799) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide
PubChem CID18463799
Molecular FormulaC22H18ClN3O2S2
Molecular Weight455.99 g/mol
Exact Mass455.05
IUPAC Name4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H18ClN3O2S2/c23-18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)30(24,27)28)26-22(25-20)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,26)(H2,24,27,28)
InChIKeyDHMRMZHHUHPMEO-UHFFFAOYSA-N
XLogP5.34
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide (CID 18463799) is 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2[nH]c(SCc3ccccc3)nc2-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide?
The InChIKey is DHMRMZHHUHPMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c23-18-10-6-16(7-11-18)20-21(17-8-12-19(13-9-17)30(24,27)28)26-22(25-20)29-14-15-4-2-1-3-5-15/h1-13H,14H2,(H,25,26)(H2,24,27,28).
What are the key properties of 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide?
4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide has a molecular weight of 455.99 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-benzylsulfanyl-4-(4-chlorophenyl)-1H-imidazol-5-yl]benzenesulfonamide is sourced from PubChem (CID 18463799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).