methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate

C29H32ClNO7S2 — CID 11050297

About methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate

methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate (PubChem CID 11050297) has the molecular formula C29H32ClNO7S2 and a molecular weight of 606.16 g/mol. Its IUPAC name is methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate
• PubChem CID: 11050297
• Molecular Formula: C29H32ClNO7S2
• Molecular Weight: 606.16 g/mol
• Exact Mass: 605.13
• IUPAC Name: methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate
• SMILES: COC(=O)CCc1c(CCOS(=O)(=O)c2ccc(C)cc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2
• InChI: InChI=1S/C29H32ClNO7S2/c1-20-3-10-26(11-4-20)40(35,36)38-18-17-21-5-6-22-19-24(9-14-28(22)27(21)15-16-29(32)37-2)31-39(33,34)25-12-7-23(30)8-13-25/h3-8,10-13,24,31H,9,14-19H2,1-2H3
• InChIKey: PAFHRVBAEAQANP-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 115.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.16
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?

The IUPAC name of methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate (CID 11050297) is methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate.

What is the SMILES notation for methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?

The canonical SMILES for methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate is COC(=O)CCc1c(CCOS(=O)(=O)c2ccc(C)cc2)ccc2c1CCC(NS(=O)(=O)c1ccc(Cl)cc1)C2.

What is the InChIKey of methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?

The InChIKey is PAFHRVBAEAQANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO7S2/c1-20-3-10-26(11-4-20)40(35,36)38-18-17-21-5-6-22-19-24(9-14-28(22)27(21)15-16-29(32)37-2)31-39(33,34)25-12-7-23(30)8-13-25/h3-8,10-13,24,31H,9,14-19H2,1-2H3.

What are the key properties of methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate?

methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate has a molecular weight of 606.16 g/mol, XLogP of 4.54, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[6-[(4-chlorophenyl)sulfonylamino]-2-[2-(4-methylphenyl)sulfonyloxyethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]propanoate is sourced from PubChem (CID 11050297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).