2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

C28H32FN3O3S — CID 43892799

About 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (PubChem CID 43892799) has the molecular formula C28H32FN3O3S and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
• PubChem CID: 43892799
• Molecular Formula: C28H32FN3O3S
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.21
• IUPAC Name: 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide
• SMILES: CC1CCCN(c2ccc(C(C)NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)C1
• InChI: InChI=1S/C28H32FN3O3S/c1-21-9-8-18-31(19-21)24-16-14-23(15-17-24)22(2)30-28(33)20-32(27-13-7-6-12-26(27)29)36(34,35)25-10-4-3-5-11-25/h3-7,10-17,21-22H,8-9,18-20H2,1-2H3,(H,30,33)
• InChIKey: LMXOUTYZSDPWMW-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 69.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The IUPAC name of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide (CID 43892799) is 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide.

What is the SMILES notation for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is CC1CCCN(c2ccc(C(C)NC(=O)CN(c3ccccc3F)S(=O)(=O)c3ccccc3)cc2)C1.

What is the InChIKey of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

The InChIKey is LMXOUTYZSDPWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN3O3S/c1-21-9-8-18-31(19-21)24-16-14-23(15-17-24)22(2)30-28(33)20-32(27-13-7-6-12-26(27)29)36(34,35)25-10-4-3-5-11-25/h3-7,10-17,21-22H,8-9,18-20H2,1-2H3,(H,30,33).

What are the key properties of 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide?

2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide has a molecular weight of 509.65 g/mol, XLogP of 5.13, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[N-(benzenesulfonyl)-2-fluoroanilino]-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]acetamide is sourced from PubChem (CID 43892799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).