N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide

C29H40N6O3S — CID 90216896

About N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide

N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 90216896) has the molecular formula C29H40N6O3S and a molecular weight of 552.75 g/mol. Its IUPAC name is N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide
• PubChem CID: 90216896
• Molecular Formula: C29H40N6O3S
• Molecular Weight: 552.75 g/mol
• Exact Mass: 552.29
• IUPAC Name: N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide
• SMILES: CC(C)N(C)C(=O)C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccc(N5CCN(C)CC5)cc4)[nH]c3c2)CC1
• InChI: InChI=1S/C29H40N6O3S/c1-20(2)34(4)29(36)22-5-9-23(10-6-22)32-39(37,38)25-13-14-26-27(19-25)31-28(30-26)21-7-11-24(12-8-21)35-17-15-33(3)16-18-35/h7-8,11-14,19-20,22-23,32H,5-6,9-10,15-18H2,1-4H3,(H,30,31)
• InChIKey: ZDCFVWWSRZEGJJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 101.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.75
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide?

The IUPAC name of N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 90216896) is N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide.

What is the SMILES notation for N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide?

The canonical SMILES for N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)N(C)C(=O)C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccc(N5CCN(C)CC5)cc4)[nH]c3c2)CC1.

What is the InChIKey of N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide?

The InChIKey is ZDCFVWWSRZEGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O3S/c1-20(2)34(4)29(36)22-5-9-23(10-6-22)32-39(37,38)25-13-14-26-27(19-25)31-28(30-26)21-7-11-24(12-8-21)35-17-15-33(3)16-18-35/h7-8,11-14,19-20,22-23,32H,5-6,9-10,15-18H2,1-4H3,(H,30,31).

What are the key properties of N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide?

N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 552.75 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-4-[[2-[4-(4-methylpiperazin-1-yl)phenyl]-3H-benzimidazol-5-yl]sulfonylamino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 90216896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).