2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide

C32H41N7O5S — CID 144582886

About 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide

2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide (PubChem CID 144582886) has the molecular formula C32H41N7O5S and a molecular weight of 635.79 g/mol. Its IUPAC name is 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide.

Molecular Properties

• Compound Name: 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
• PubChem CID: 144582886
• Molecular Formula: C32H41N7O5S
• Molecular Weight: 635.79 g/mol
• Exact Mass: 635.29
• IUPAC Name: 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide
• SMILES: Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(CC4CC4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
• InChI: InChI=1S/C32H41N7O5S/c1-23-19-31(37-17-15-35(2)16-18-37)34-28-10-9-25(20-27(23)28)33-32(40)22-38(26-11-13-36(14-12-26)21-24-7-8-24)45(43,44)30-6-4-3-5-29(30)39(41)42/h3-6,9-10,19-20,24,26H,7-8,11-18,21-22H2,1-2H3,(H,33,40)
• InChIKey: NGFJRXKUOPKEDD-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 132.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.79
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?

The IUPAC name of 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide (CID 144582886) is 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide.

What is the SMILES notation for 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?

The canonical SMILES for 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)CN(C3CCN(CC4CC4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.

What is the InChIKey of 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?

The InChIKey is NGFJRXKUOPKEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N7O5S/c1-23-19-31(37-17-15-35(2)16-18-37)34-28-10-9-25(20-27(23)28)33-32(40)22-38(26-11-13-36(14-12-26)21-24-7-8-24)45(43,44)30-6-4-3-5-29(30)39(41)42/h3-6,9-10,19-20,24,26H,7-8,11-18,21-22H2,1-2H3,(H,33,40).

What are the key properties of 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide?

2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide has a molecular weight of 635.79 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(cyclopropylmethyl)piperidin-4-yl]-(2-nitrophenyl)sulfonylamino]-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]acetamide is sourced from PubChem (CID 144582886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).