2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide

C19H22Cl2FN3O4S — CID 123653877

About 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide (PubChem CID 123653877) has the molecular formula C19H22Cl2FN3O4S and a molecular weight of 478.37 g/mol. Its IUPAC name is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide.

Molecular Properties

• Compound Name: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
• PubChem CID: 123653877
• Molecular Formula: C19H22Cl2FN3O4S
• Molecular Weight: 478.37 g/mol
• Exact Mass: 477.07
• IUPAC Name: 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide
• SMILES: CC(NS(C)(=O)=O)c1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cn1
• InChI: InChI=1S/C19H22Cl2FN3O4S/c1-11(25-30(2,28)29)15-8-7-14(10-23-15)12-3-5-13(6-4-12)17(26)16(9-22)24-19(27)18(20)21/h3-8,10-11,16-18,25-26H,9H2,1-2H3,(H,24,27)
• InChIKey: VCBYCIHZTFDKKB-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 108.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.37
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?

The IUPAC name of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide (CID 123653877) is 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide.

What is the SMILES notation for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?

The canonical SMILES for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide is CC(NS(C)(=O)=O)c1ccc(-c2ccc(C(O)C(CF)NC(=O)C(Cl)Cl)cc2)cn1.

What is the InChIKey of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?

The InChIKey is VCBYCIHZTFDKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2FN3O4S/c1-11(25-30(2,28)29)15-8-7-14(10-23-15)12-3-5-13(6-4-12)17(26)16(9-22)24-19(27)18(20)21/h3-8,10-11,16-18,25-26H,9H2,1-2H3,(H,24,27).

What are the key properties of 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide?

2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide has a molecular weight of 478.37 g/mol, XLogP of 2.65, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dichloro-N-[3-fluoro-1-hydroxy-1-[4-[6-[1-(methanesulfonamido)ethyl]-3-pyridinyl]phenyl]propan-2-yl]acetamide is sourced from PubChem (CID 123653877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).