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

C29H28N8O4S — CID 66623607

IUPAC4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NC(=O)c1ncn(-c2nc3ccccc3[nH]2)c1C(N)=O
InChIInChI=1S/C29H28N8O4S/c1-19-17-20(35-13-15-36(16-14-35)42(40,41)21-7-3-2-4-8-21)11-12-22(19)32-28(39)25-26(27(30)38)37(18-31-25)29-33-23-9-5-6-10-24(23)34-29/h2-12,17-18H,13-16H2,1H3,(H2,30,38)(H,32,39)(H,33,34)
InChIKeySTBSVXRNTZPSSA-UHFFFAOYSA-N
MW584.66 g/mol
LogP2.92
Rot. Bonds7

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

4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide (PubChem CID 66623607) has the molecular formula C29H28N8O4S and a molecular weight of 584.66 g/mol. Its IUPAC name is 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide.

Molecular Properties

Compound Name4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide
PubChem CID66623607
Molecular FormulaC29H28N8O4S
Molecular Weight584.66 g/mol
Exact Mass584.20
IUPAC Name4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide
SMILESCc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NC(=O)c1ncn(-c2nc3ccccc3[nH]2)c1C(N)=O
InChIInChI=1S/C29H28N8O4S/c1-19-17-20(35-13-15-36(16-14-35)42(40,41)21-7-3-2-4-8-21)11-12-22(19)32-28(39)25-26(27(30)38)37(18-31-25)29-33-23-9-5-6-10-24(23)34-29/h2-12,17-18H,13-16H2,1H3,(H2,30,38)(H,32,39)(H,33,34)
InChIKeySTBSVXRNTZPSSA-UHFFFAOYSA-N
XLogP2.92
TPSA159.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.66
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide?
The IUPAC name of 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide (CID 66623607) is 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide.
What is the SMILES notation for 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide?
The canonical SMILES for 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide is Cc1cc(N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1NC(=O)c1ncn(-c2nc3ccccc3[nH]2)c1C(N)=O.
What is the InChIKey of 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide?
The InChIKey is STBSVXRNTZPSSA-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)11-12-22(19)32-28(39)25-26(27(30)38)37(18-31-25)29-33-23-9-5-6-10-24(23)34-29/h2-12,17-18H,13-16H2,1H3,(H2,30,38)(H,32,39)(H,33,34).
What are the key properties of 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide?
4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide has a molecular weight of 584.66 g/mol, XLogP of 2.92, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(benzenesulfonyl)piperazin-1-yl]-2-methylphenyl]-1-(1H-benzimidazol-2-yl)imidazole-4,5-dicarboxamide is sourced from PubChem (CID 66623607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).