N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide

C23H26Cl3F2NO5S — CID 151034328

About N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide

N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide (PubChem CID 151034328) has the molecular formula C23H26Cl3F2NO5S and a molecular weight of 572.89 g/mol. Its IUPAC name is N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide
• PubChem CID: 151034328
• Molecular Formula: C23H26Cl3F2NO5S
• Molecular Weight: 572.89 g/mol
• Exact Mass: 571.06
• IUPAC Name: N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OC(F)(F)C(=O)CCNS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1
• InChI: InChI=1S/C23H26Cl3F2NO5S/c1-22(2,16-13-18(25)21(19(26)14-16)33-12-4-10-24)15-5-7-17(8-6-15)34-23(27,28)20(30)9-11-29-35(3,31)32/h5-8,13-14,29H,4,9-12H2,1-3H3
• InChIKey: MATBRDODRNTWAC-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 81.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.89
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide?

The IUPAC name of N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide (CID 151034328) is N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide.

What is the SMILES notation for N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide?

The canonical SMILES for N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide is CC(C)(c1ccc(OC(F)(F)C(=O)CCNS(C)(=O)=O)cc1)c1cc(Cl)c(OCCCCl)c(Cl)c1.

What is the InChIKey of N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide?

The InChIKey is MATBRDODRNTWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl3F2NO5S/c1-22(2,16-13-18(25)21(19(26)14-16)33-12-4-10-24)15-5-7-17(8-6-15)34-23(27,28)20(30)9-11-29-35(3,31)32/h5-8,13-14,29H,4,9-12H2,1-3H3.

What are the key properties of N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide?

N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide has a molecular weight of 572.89 g/mol, XLogP of 5.81, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-[3,5-dichloro-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-4,4-difluoro-3-oxobutyl]methanesulfonamide is sourced from PubChem (CID 151034328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).