1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone

C23H28N4O3S2 — CID 2998354

IUPAC1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIInChI=1S/C23H28N4O3S2/c1-18(2)16-27-21-11-7-6-10-20(21)24-23(27)31-17-22(28)25-12-14-26(15-13-25)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3
InChIKeyVKTXJWZOKWXDQS-UHFFFAOYSA-N
MW472.64 g/mol
LogP3.32
Rot. Bonds7

About 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone

1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone (PubChem CID 2998354) has the molecular formula C23H28N4O3S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
PubChem CID2998354
Molecular FormulaC23H28N4O3S2
Molecular Weight472.64 g/mol
Exact Mass472.16
IUPAC Name1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone
SMILESCC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21
InChIInChI=1S/C23H28N4O3S2/c1-18(2)16-27-21-11-7-6-10-20(21)24-23(27)31-17-22(28)25-12-14-26(15-13-25)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3
InChIKeyVKTXJWZOKWXDQS-UHFFFAOYSA-N
XLogP3.32
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.64
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone (CID 2998354) is 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone is CC(C)Cn1c(SCC(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)nc2ccccc21.
What is the InChIKey of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
The InChIKey is VKTXJWZOKWXDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S2/c1-18(2)16-27-21-11-7-6-10-20(21)24-23(27)31-17-22(28)25-12-14-26(15-13-25)32(29,30)19-8-4-3-5-9-19/h3-11,18H,12-17H2,1-2H3.
What are the key properties of 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone?
1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone has a molecular weight of 472.64 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 2998354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).