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

C29H36N6O5S — CID 90005493

IUPAC2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide
SMILESCc1cc(C2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C29H36N6O5S/c1-20-17-26(21-9-13-30-14-10-21)32-25-8-7-22(18-24(20)25)31-29(36)19-34(23-11-15-33(2)16-12-23)41(39,40)28-6-4-3-5-27(28)35(37)38/h3-8,17-18,21,23,30H,9-16,19H2,1-2H3,(H,31,36)
InChIKeyPSXZEMROKGXSGM-UHFFFAOYSA-N
MW580.71 g/mol
LogP3.64
Rot. Bonds8

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

2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide (PubChem CID 90005493) has the molecular formula C29H36N6O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide.

Molecular Properties

Compound Name2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide
PubChem CID90005493
Molecular FormulaC29H36N6O5S
Molecular Weight580.71 g/mol
Exact Mass580.25
IUPAC Name2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide
SMILESCc1cc(C2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12
InChIInChI=1S/C29H36N6O5S/c1-20-17-26(21-9-13-30-14-10-21)32-25-8-7-22(18-24(20)25)31-29(36)19-34(23-11-15-33(2)16-12-23)41(39,40)28-6-4-3-5-27(28)35(37)38/h3-8,17-18,21,23,30H,9-16,19H2,1-2H3,(H,31,36)
InChIKeyPSXZEMROKGXSGM-UHFFFAOYSA-N
XLogP3.64
TPSA137.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.71
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide?
The IUPAC name of 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide (CID 90005493) is 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide.
What is the SMILES notation for 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide?
The canonical SMILES for 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide is Cc1cc(C2CCNCC2)nc2ccc(NC(=O)CN(C3CCN(C)CC3)S(=O)(=O)c3ccccc3[N+](=O)[O-])cc12.
What is the InChIKey of 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide?
The InChIKey is PSXZEMROKGXSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O5S/c1-20-17-26(21-9-13-30-14-10-21)32-25-8-7-22(18-24(20)25)31-29(36)19-34(23-11-15-33(2)16-12-23)41(39,40)28-6-4-3-5-27(28)35(37)38/h3-8,17-18,21,23,30H,9-16,19H2,1-2H3,(H,31,36).
What are the key properties of 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide?
2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide has a molecular weight of 580.71 g/mol, XLogP of 3.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpiperidin-4-yl)-(2-nitrophenyl)sulfonylamino]-N-(4-methyl-2-piperidin-4-ylquinolin-6-yl)acetamide is sourced from PubChem (CID 90005493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).