N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride

C23H27ClFN5O6S — CID 156699791

About N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride

N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride (PubChem CID 156699791) has the molecular formula C23H27ClFN5O6S and a molecular weight of 556.02 g/mol. Its IUPAC name is N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride
• PubChem CID: 156699791
• Molecular Formula: C23H27ClFN5O6S
• Molecular Weight: 556.02 g/mol
• Exact Mass: 555.14
• IUPAC Name: N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride
• SMILES: Cl.O=C(NS(=O)(=O)c1ccc(OCC2(F)CCNCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCNCC2)cn1
• InChI: InChI=1S/C23H26FN5O6S.ClH/c24-23(7-11-26-12-8-23)15-35-21-4-2-18(13-20(21)29(31)32)36(33,34)28-22(30)19-3-1-17(14-27-19)16-5-9-25-10-6-16;/h1-5,13-14,25-26H,6-12,15H2,(H,28,30);1H
• InChIKey: ZLCSUXWYVNOINT-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 152.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.02
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	3
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 N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride?

The IUPAC name of N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride (CID 156699791) is N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride is Cl.O=C(NS(=O)(=O)c1ccc(OCC2(F)CCNCC2)c([N+](=O)[O-])c1)c1ccc(C2=CCNCC2)cn1.

What is the InChIKey of N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride?

The InChIKey is ZLCSUXWYVNOINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O6S.ClH/c24-23(7-11-26-12-8-23)15-35-21-4-2-18(13-20(21)29(31)32)36(33,34)28-22(30)19-3-1-17(14-27-19)16-5-9-25-10-6-16;/h1-5,13-14,25-26H,6-12,15H2,(H,28,30);1H.

What are the key properties of N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride?

N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride has a molecular weight of 556.02 g/mol, XLogP of 2.38, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluoropiperidin-4-yl)methoxy]-3-nitrophenyl]sulfonyl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyridine-2-carboxamide;hydrochloride is sourced from PubChem (CID 156699791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).