N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide

C26H24N4O2S3 — CID 11114047

IUPACN-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H24N4O2S3/c1-18-20(17-34-26-29-21-10-2-3-11-22(21)30-26)8-4-12-23(18)33-16-15-28-35(31,32)24-13-5-7-19-9-6-14-27-25(19)24/h2-14,28H,15-17H2,1H3,(H,29,30)
InChIKeyZIOZQKBHYIAFFJ-UHFFFAOYSA-N
MW520.71 g/mol
LogP5.78
Rot. Bonds9

About N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide

N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide (PubChem CID 11114047) has the molecular formula C26H24N4O2S3 and a molecular weight of 520.71 g/mol. Its IUPAC name is N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide
PubChem CID11114047
Molecular FormulaC26H24N4O2S3
Molecular Weight520.71 g/mol
Exact Mass520.11
IUPAC NameN-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide
SMILESCc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNS(=O)(=O)c1cccc2cccnc12
InChIInChI=1S/C26H24N4O2S3/c1-18-20(17-34-26-29-21-10-2-3-11-22(21)30-26)8-4-12-23(18)33-16-15-28-35(31,32)24-13-5-7-19-9-6-14-27-25(19)24/h2-14,28H,15-17H2,1H3,(H,29,30)
InChIKeyZIOZQKBHYIAFFJ-UHFFFAOYSA-N
XLogP5.78
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.71
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide?
The IUPAC name of N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide (CID 11114047) is N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide is Cc1c(CSc2nc3ccccc3[nH]2)cccc1SCCNS(=O)(=O)c1cccc2cccnc12.
What is the InChIKey of N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide?
The InChIKey is ZIOZQKBHYIAFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2S3/c1-18-20(17-34-26-29-21-10-2-3-11-22(21)30-26)8-4-12-23(18)33-16-15-28-35(31,32)24-13-5-7-19-9-6-14-27-25(19)24/h2-14,28H,15-17H2,1H3,(H,29,30).
What are the key properties of N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide?
N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide has a molecular weight of 520.71 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1H-benzimidazol-2-ylsulfanylmethyl)-2-methylphenyl]sulfanylethyl]quinoline-8-sulfonamide is sourced from PubChem (CID 11114047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).