N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide

C45H55Cl3N2O11S2 — CID 153368298

About N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide

N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide (PubChem CID 153368298) has the molecular formula C45H55Cl3N2O11S2 and a molecular weight of 970.43 g/mol. Its IUPAC name is N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
• PubChem CID: 153368298
• Molecular Formula: C45H55Cl3N2O11S2
• Molecular Weight: 970.43 g/mol
• Exact Mass: 968.23
• IUPAC Name: N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide
• SMILES: CC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)cc1OCCC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)c(Cl)c1
• InChI: InChI=1S/C45H55Cl3N2O11S2/c1-44(2,32-8-13-37(14-9-32)60-30-35(51)28-49-62(4,53)54)40-18-17-39(57-23-6-21-46)27-43(40)59-25-20-45(3,34-12-19-42(41(48)26-34)58-24-7-22-47)33-10-15-38(16-11-33)61-31-36(52)29-50-63(5,55)56/h8-19,26-27,49-50H,6-7,20-25,28-31H2,1-5H3
• InChIKey: RQGVFVSZHDWZOI-UHFFFAOYSA-N
• XLogP: 7.45
• TPSA: 172.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 28
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.43
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?

The IUPAC name of N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide (CID 153368298) is N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide.

What is the SMILES notation for N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?

The canonical SMILES for N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide is CC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)cc1OCCC(C)(c1ccc(OCC(=O)CNS(C)(=O)=O)cc1)c1ccc(OCCCCl)c(Cl)c1.

What is the InChIKey of N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?

The InChIKey is RQGVFVSZHDWZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H55Cl3N2O11S2/c1-44(2,32-8-13-37(14-9-32)60-30-35(51)28-49-62(4,53)54)40-18-17-39(57-23-6-21-46)27-43(40)59-25-20-45(3,34-12-19-42(41(48)26-34)58-24-7-22-47)33-10-15-38(16-11-33)61-31-36(52)29-50-63(5,55)56/h8-19,26-27,49-50H,6-7,20-25,28-31H2,1-5H3.

What are the key properties of N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide?

N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide has a molecular weight of 970.43 g/mol, XLogP of 7.45, 28 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[2-[2-[3-[3-chloro-4-(3-chloropropoxy)phenyl]-3-[4-[3-(methanesulfonamido)-2-oxopropoxy]phenyl]butoxy]-4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-2-oxopropyl]methanesulfonamide is sourced from PubChem (CID 153368298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).