2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide

C34H39N7O5S — CID 90005530

IUPAC2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide
SMILESCc1cc(N2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C34H39N7O5S/c1-25-21-33(39-19-15-35-16-20-39)37-30-12-11-27(22-29(25)30)36-34(42)24-40(47(45,46)32-10-6-5-9-31(32)41(43)44)28-13-17-38(18-14-28)23-26-7-3-2-4-8-26/h2-12,21-22,28,35H,13-20,23-24H2,1H3,(H,36,42)
InChIKeySEZBRHQKXRYFQS-UHFFFAOYSA-N
MW657.80 g/mol
LogP4.16
Rot. Bonds10

About 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide

2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide (PubChem CID 90005530) has the molecular formula C34H39N7O5S and a molecular weight of 657.80 g/mol. Its IUPAC name is 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide
PubChem CID90005530
Molecular FormulaC34H39N7O5S
Molecular Weight657.80 g/mol
Exact Mass657.27
IUPAC Name2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide
SMILESCc1cc(N2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C34H39N7O5S/c1-25-21-33(39-19-15-35-16-20-39)37-30-12-11-27(22-29(25)30)36-34(42)24-40(47(45,46)32-10-6-5-9-31(32)41(43)44)28-13-17-38(18-14-28)23-26-7-3-2-4-8-26/h2-12,21-22,28,35H,13-20,23-24H2,1H3,(H,36,42)
InChIKeySEZBRHQKXRYFQS-UHFFFAOYSA-N
XLogP4.16
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.80
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide?
The IUPAC name of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide (CID 90005530) is 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide.
What is the SMILES notation for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide?
The canonical SMILES for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide is Cc1cc(N2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(Cc4ccccc4)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide?
The InChIKey is SEZBRHQKXRYFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N7O5S/c1-25-21-33(39-19-15-35-16-20-39)37-30-12-11-27(22-29(25)30)36-34(42)24-40(47(45,46)32-10-6-5-9-31(32)41(43)44)28-13-17-38(18-14-28)23-26-7-3-2-4-8-26/h2-12,21-22,28,35H,13-20,23-24H2,1H3,(H,36,42).
What are the key properties of 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide?
2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide has a molecular weight of 657.80 g/mol, XLogP of 4.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperazin-1-ylquinolin-6-yl)acetamide is sourced from PubChem (CID 90005530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).