N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide

C35H41ClN2O5S — CID 123820251

About N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide

N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide (PubChem CID 123820251) has the molecular formula C35H41ClN2O5S and a molecular weight of 637.24 g/mol. Its IUPAC name is N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide
• PubChem CID: 123820251
• Molecular Formula: C35H41ClN2O5S
• Molecular Weight: 637.24 g/mol
• Exact Mass: 636.24
• IUPAC Name: N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide
• SMILES: C=C(C)C(=CC=C(C)CN(Cc1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1C)Oc1cccc(OCC2CCOC2)c1
• InChI: InChI=1S/C35H41ClN2O5S/c1-25(2)35(43-32-9-6-8-31(20-32)42-24-29-18-19-41-23-29)17-12-26(3)21-38(22-28-13-15-30(36)16-14-28)34-11-7-10-33(27(34)4)37-44(5,39)40/h6-17,20,29,37H,1,18-19,21-24H2,2-5H3
• InChIKey: YLIDPGSSNCPPMC-UHFFFAOYSA-N
• XLogP: 7.93
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.24
LogP ≤ 5	7.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide?

The IUPAC name of N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide (CID 123820251) is N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide.

What is the SMILES notation for N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide?

The canonical SMILES for N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide is C=C(C)C(=CC=C(C)CN(Cc1ccc(Cl)cc1)c1cccc(NS(C)(=O)=O)c1C)Oc1cccc(OCC2CCOC2)c1.

What is the InChIKey of N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide?

The InChIKey is YLIDPGSSNCPPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41ClN2O5S/c1-25(2)35(43-32-9-6-8-31(20-32)42-24-29-18-19-41-23-29)17-12-26(3)21-38(22-28-13-15-30(36)16-14-28)34-11-7-10-33(27(34)4)37-44(5,39)40/h6-17,20,29,37H,1,18-19,21-24H2,2-5H3.

What are the key properties of N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide?

N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide has a molecular weight of 637.24 g/mol, XLogP of 7.93, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-chlorophenyl)methyl-[2,6-dimethyl-5-[3-(oxolan-3-ylmethoxy)phenoxy]hepta-2,4,6-trienyl]amino]-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 123820251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).