2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

C28H30N5O3S2+ — CID 6382477

About 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (PubChem CID 6382477) has the molecular formula C28H30N5O3S2+ and a molecular weight of 548.71 g/mol. Its IUPAC name is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
• PubChem CID: 6382477
• Molecular Formula: C28H30N5O3S2+
• Molecular Weight: 548.71 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide
• SMILES: C=CCN1CCN(c2ccc(NC(=O)CSc3[nH]c4ccccc4[n+]3S(=O)(=O)c3ccccc3)cc2)CC1
• InChI: InChI=1S/C28H29N5O3S2/c1-2-16-31-17-19-32(20-18-31)23-14-12-22(13-15-23)29-27(34)21-37-28-30-25-10-6-7-11-26(25)33(28)38(35,36)24-8-4-3-5-9-24/h2-15H,1,16-21H2,(H,29,34)/p+1
• InChIKey: RAHSNSORKBGVKX-UHFFFAOYSA-O
• XLogP: 3.73
• TPSA: 89.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.71
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?

The IUPAC name of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide (CID 6382477) is 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide.

What is the SMILES notation for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?

The canonical SMILES for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is C=CCN1CCN(c2ccc(NC(=O)CSc3[nH]c4ccccc4[n+]3S(=O)(=O)c3ccccc3)cc2)CC1.

What is the InChIKey of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?

The InChIKey is RAHSNSORKBGVKX-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H29N5O3S2/c1-2-16-31-17-19-32(20-18-31)23-14-12-22(13-15-23)29-27(34)21-37-28-30-25-10-6-7-11-26(25)33(28)38(35,36)24-8-4-3-5-9-24/h2-15H,1,16-21H2,(H,29,34)/p+1.

What are the key properties of 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide?

2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide has a molecular weight of 548.71 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(benzenesulfonyl)-1H-benzimidazol-3-ium-2-yl]sulfanyl]-N-[4-(4-prop-2-enylpiperazin-1-yl)phenyl]acetamide is sourced from PubChem (CID 6382477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).