N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide

C21H23F3INO4S — CID 162165267

About N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide (PubChem CID 162165267) has the molecular formula C21H23F3INO4S and a molecular weight of 569.38 g/mol. Its IUPAC name is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide
• PubChem CID: 162165267
• Molecular Formula: C21H23F3INO4S
• Molecular Weight: 569.38 g/mol
• Exact Mass: 569.03
• IUPAC Name: N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide
• SMILES: CC[C@@H](O)CC1(S(=O)(=O)Nc2c(OC)cc(F)c(F)c2Cc2ccc(I)cc2F)CC1
• InChI: InChI=1S/C21H23F3INO4S/c1-3-14(27)11-21(6-7-21)31(28,29)26-20-15(19(24)17(23)10-18(20)30-2)8-12-4-5-13(25)9-16(12)22/h4-5,9-10,14,26-27H,3,6-8,11H2,1-2H3/t14-/m1/s1
• InChIKey: XKIDBOJVPHIQAX-CQSZACIVSA-N
• XLogP: 4.74
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.38
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide?

The IUPAC name of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide (CID 162165267) is N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide.

What is the SMILES notation for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide?

The canonical SMILES for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide is CC[C@@H](O)CC1(S(=O)(=O)Nc2c(OC)cc(F)c(F)c2Cc2ccc(I)cc2F)CC1.

What is the InChIKey of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide?

The InChIKey is XKIDBOJVPHIQAX-CQSZACIVSA-N. The full InChI is InChI=1S/C21H23F3INO4S/c1-3-14(27)11-21(6-7-21)31(28,29)26-20-15(19(24)17(23)10-18(20)30-2)8-12-4-5-13(25)9-16(12)22/h4-5,9-10,14,26-27H,3,6-8,11H2,1-2H3/t14-/m1/s1.

What are the key properties of N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide?

N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide has a molecular weight of 569.38 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,4-difluoro-2-[(2-fluoro-4-iodophenyl)methyl]-6-methoxyphenyl]-1-[(2R)-2-hydroxybutyl]cyclopropane-1-sulfonamide is sourced from PubChem (CID 162165267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).