1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide

C27H35N5O5S — CID 130205146

About 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide

1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 130205146) has the molecular formula C27H35N5O5S and a molecular weight of 541.67 g/mol. Its IUPAC name is 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide
• PubChem CID: 130205146
• Molecular Formula: C27H35N5O5S
• Molecular Weight: 541.67 g/mol
• Exact Mass: 541.24
• IUPAC Name: 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide
• SMILES: COCC(C)(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CC=C(C(=O)NN=O)CC4)cc3)cc2)CC1
• InChI: InChI=1S/C27H35N5O5S/c1-27(2,20-37-3)31-18-16-30(17-19-31)24-8-4-21(5-9-24)22-6-10-25(11-7-22)38(35,36)32-14-12-23(13-15-32)26(33)28-29-34/h4-12H,13-20H2,1-3H3,(H,28,33,34)
• InChIKey: DWXICFWPTLUMKP-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 111.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.67
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide?

The IUPAC name of 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide (CID 130205146) is 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide?

The canonical SMILES for 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide is COCC(C)(C)N1CCN(c2ccc(-c3ccc(S(=O)(=O)N4CC=C(C(=O)NN=O)CC4)cc3)cc2)CC1.

What is the InChIKey of 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide?

The InChIKey is DWXICFWPTLUMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O5S/c1-27(2,20-37-3)31-18-16-30(17-19-31)24-8-4-21(5-9-24)22-6-10-25(11-7-22)38(35,36)32-14-12-23(13-15-32)26(33)28-29-34/h4-12H,13-20H2,1-3H3,(H,28,33,34).

What are the key properties of 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide?

1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 541.67 g/mol, XLogP of 3.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(1-methoxy-2-methylpropan-2-yl)piperazin-1-yl]phenyl]phenyl]sulfonyl-N-nitroso-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 130205146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).