N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide

C22H25ClF2N2O4S — CID 2209378

About N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide

N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide (PubChem CID 2209378) has the molecular formula C22H25ClF2N2O4S and a molecular weight of 486.97 g/mol. Its IUPAC name is N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide
• PubChem CID: 2209378
• Molecular Formula: C22H25ClF2N2O4S
• Molecular Weight: 486.97 g/mol
• Exact Mass: 486.12
• IUPAC Name: N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide
• SMILES: COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12
• InChI: InChI=1S/C22H25ClF2N2O4S/c1-13(2)15-5-8-20(30-4)21(11-15)32(28,29)26-10-9-17-14(3)27-19-7-6-16(12-18(17)19)31-22(23,24)25/h5-8,11-13,26-27H,9-10H2,1-4H3
• InChIKey: CZFSUBVHMSZKGD-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 80.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.97
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide?

The IUPAC name of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide (CID 2209378) is N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide.

What is the SMILES notation for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide?

The canonical SMILES for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide is COc1ccc(C(C)C)cc1S(=O)(=O)NCCc1c(C)[nH]c2ccc(OC(F)(F)Cl)cc12.

What is the InChIKey of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide?

The InChIKey is CZFSUBVHMSZKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N2O4S/c1-13(2)15-5-8-20(30-4)21(11-15)32(28,29)26-10-9-17-14(3)27-19-7-6-16(12-18(17)19)31-22(23,24)25/h5-8,11-13,26-27H,9-10H2,1-4H3.

What are the key properties of N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide?

N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide has a molecular weight of 486.97 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[chloro(difluoro)methoxy]-2-methyl-1H-indol-3-yl]ethyl]-2-methoxy-5-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 2209378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).