5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide

C29H28N8O4S — CID 66623608

IUPAC5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1N(C(=O)c1[nH]cnc1C(N)=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H28N8O4S/c1-19-17-20(35-13-15-36(16-14-35)42(40,41)21-7-3-2-4-8-21)11-12-24(19)37(28(39)26-25(27(30)38)31-18-32-26)29-33-22-9-5-6-10-23(22)34-29/h2-12,17-18H,13-16H2,1H3,(H2,30,38)(H,31,32)(H,33,34)
InChIKeyGYBPJXFLFDJKNU-UHFFFAOYSA-N
MW584.66 g/mol
LogP3.18
Rot. Bonds7

About 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide

5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide (PubChem CID 66623608) has the molecular formula C29H28N8O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
PubChem CID66623608
Molecular FormulaC29H28N8O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1N(C(=O)c1[nH]cnc1C(N)=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C29H28N8O4S/c1-19-17-20(35-13-15-36(16-14-35)42(40,41)21-7-3-2-4-8-21)11-12-24(19)37(28(39)26-25(27(30)38)31-18-32-26)29-33-22-9-5-6-10-23(22)34-29/h2-12,17-18H,13-16H2,1H3,(H2,30,38)(H,31,32)(H,33,34)
InChIKeyGYBPJXFLFDJKNU-UHFFFAOYSA-N
XLogP3.18
TPSA161.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The IUPAC name of 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide (CID 66623608) is 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide.
What is the SMILES notation for 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The canonical SMILES for 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide is Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1N(C(=O)c1[nH]cnc1C(N)=O)c1nc2ccccc2[nH]1.
What is the InChIKey of 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
The InChIKey is GYBPJXFLFDJKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N8O4S/c1-19-17-20(35-13-15-36(16-14-35)42(40,41)21-7-3-2-4-8-21)11-12-24(19)37(28(39)26-25(27(30)38)31-18-32-26)29-33-22-9-5-6-10-23(22)34-29/h2-12,17-18H,13-16H2,1H3,(H2,30,38)(H,31,32)(H,33,34).
What are the key properties of 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide?
5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide has a molecular weight of 584.66 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-5-N-(1H-benzimidazol-2-yl)-1H-imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).