3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

C31H35Cl2N3O3S — CID 10698819

About 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate

3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (PubChem CID 10698819) has the molecular formula C31H35Cl2N3O3S and a molecular weight of 600.61 g/mol. Its IUPAC name is 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

Molecular Properties

• Compound Name: 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• PubChem CID: 10698819
• Molecular Formula: C31H35Cl2N3O3S
• Molecular Weight: 600.61 g/mol
• Exact Mass: 599.18
• IUPAC Name: 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate
• SMILES: O=NSC1(CN(CCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)Cc2ccccc2)CCCCC1
• InChI: InChI=1S/C31H35Cl2N3O3S/c32-26-14-9-15-27(33)30(26)34-28-16-6-5-13-25(28)21-29(37)39-20-10-19-36(22-24-11-3-1-4-12-24)23-31(40-35-38)17-7-2-8-18-31/h1,3-6,9,11-16,34H,2,7-8,10,17-23H2
• InChIKey: RJVPYONGDQUUDQ-UHFFFAOYSA-N
• XLogP: 8.83
• TPSA: 71.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.61
LogP ≤ 5	8.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The IUPAC name of 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate (CID 10698819) is 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate.

What is the SMILES notation for 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The canonical SMILES for 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is O=NSC1(CN(CCCOC(=O)Cc2ccccc2Nc2c(Cl)cccc2Cl)Cc2ccccc2)CCCCC1.

What is the InChIKey of 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

The InChIKey is RJVPYONGDQUUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N3O3S/c32-26-14-9-15-27(33)30(26)34-28-16-6-5-13-25(28)21-29(37)39-20-10-19-36(22-24-11-3-1-4-12-24)23-31(40-35-38)17-7-2-8-18-31/h1,3-6,9,11-16,34H,2,7-8,10,17-23H2.

What are the key properties of 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate?

3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate has a molecular weight of 600.61 g/mol, XLogP of 8.83, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[benzyl-[(1-nitrososulfanylcyclohexyl)methyl]amino]propyl 2-[2-(2,6-dichloroanilino)phenyl]acetate is sourced from PubChem (CID 10698819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).