[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

C25H24N4O4S — CID 44783482

IUPAC[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C25H24N4O4S/c1-33-19-13-11-18(12-14-19)25(30)28-15-16-29(34(31,32)20-7-3-2-4-8-20)23(17-28)24-26-21-9-5-6-10-22(21)27-24/h2-14,23H,15-17H2,1H3,(H,26,27)
InChIKeyVVXLVWPFPBNJCD-UHFFFAOYSA-N
MW476.56 g/mol
LogP3.46
Rot. Bonds5

About [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone

[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (PubChem CID 44783482) has the molecular formula C25H24N4O4S and a molecular weight of 476.56 g/mol. Its IUPAC name is [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
PubChem CID44783482
Molecular FormulaC25H24N4O4S
Molecular Weight476.56 g/mol
Exact Mass476.15
IUPAC Name[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C(c3nc4ccccc4[nH]3)C2)cc1
InChIInChI=1S/C25H24N4O4S/c1-33-19-13-11-18(12-14-19)25(30)28-15-16-29(34(31,32)20-7-3-2-4-8-20)23(17-28)24-26-21-9-5-6-10-22(21)27-24/h2-14,23H,15-17H2,1H3,(H,26,27)
InChIKeyVVXLVWPFPBNJCD-UHFFFAOYSA-N
XLogP3.46
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone (CID 44783482) is [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)C(c3nc4ccccc4[nH]3)C2)cc1.
What is the InChIKey of [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
The InChIKey is VVXLVWPFPBNJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O4S/c1-33-19-13-11-18(12-14-19)25(30)28-15-16-29(34(31,32)20-7-3-2-4-8-20)23(17-28)24-26-21-9-5-6-10-22(21)27-24/h2-14,23H,15-17H2,1H3,(H,26,27).
What are the key properties of [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone?
[4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone has a molecular weight of 476.56 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(benzenesulfonyl)-3-(1H-benzimidazol-2-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 44783482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).