(3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C32H42ClF2N3O5S — CID 57392624

About (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57392624) has the molecular formula C32H42ClF2N3O5S and a molecular weight of 654.22 g/mol. Its IUPAC name is (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

• Compound Name: (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• PubChem CID: 57392624
• Molecular Formula: C32H42ClF2N3O5S
• Molecular Weight: 654.22 g/mol
• Exact Mass: 653.25
• IUPAC Name: (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
• SMILES: COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1
• InChI: InChI=1S/C32H42ClF2N3O5S/c1-42-13-5-6-21-14-22(7-3-4-11-37-44(2,40)41)30(33)23(15-21)19-38(25-8-9-25)31(39)27-18-36-12-10-32(27)26-17-29(35)28(34)16-24(26)20-43-32/h14-17,25,27,36-37H,3-13,18-20H2,1-2H3/t27-,32+/m1/s1
• InChIKey: YKCXEFNZNYQXHC-ZUKKLESISA-N
• XLogP: 4.60
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.22
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The IUPAC name of (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57392624) is (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

What is the SMILES notation for (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The canonical SMILES for (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is COCCCc1cc(CCCCNS(C)(=O)=O)c(Cl)c(CN(C(=O)[C@H]2CNCC[C@@]23OCc2cc(F)c(F)cc23)C2CC2)c1.

What is the InChIKey of (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

The InChIKey is YKCXEFNZNYQXHC-ZUKKLESISA-N. The full InChI is InChI=1S/C32H42ClF2N3O5S/c1-42-13-5-6-21-14-22(7-3-4-11-37-44(2,40)41)30(33)23(15-21)19-38(25-8-9-25)31(39)27-18-36-12-10-32(27)26-17-29(35)28(34)16-24(26)20-43-32/h14-17,25,27,36-37H,3-13,18-20H2,1-2H3/t27-,32+/m1/s1.

What are the key properties of (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?

(3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 654.22 g/mol, XLogP of 4.60, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S)-N-[[2-chloro-3-[4-(methanesulfonamido)butyl]-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57392624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).