2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline

C32H30Cl2N2O4S — CID 68535729

About 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline

2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline (PubChem CID 68535729) has the molecular formula C32H30Cl2N2O4S and a molecular weight of 609.58 g/mol. Its IUPAC name is 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline.

Molecular Properties

• Compound Name: 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline
• PubChem CID: 68535729
• Molecular Formula: C32H30Cl2N2O4S
• Molecular Weight: 609.58 g/mol
• Exact Mass: 608.13
• IUPAC Name: 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline
• SMILES: COc1ccc(C(C=Cc2cc(Cl)ccc2N)S(=O)(=O)C(C=Cc2cc(Cl)ccc2N)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C32H30Cl2N2O4S/c1-39-27-11-3-21(4-12-27)31(17-7-23-19-25(33)9-15-29(23)35)41(37,38)32(22-5-13-28(40-2)14-6-22)18-8-24-20-26(34)10-16-30(24)36/h3-20,31-32H,35-36H2,1-2H3
• InChIKey: WFUWOQJLKFITMO-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 104.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.58
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline?

The IUPAC name of 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline (CID 68535729) is 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline.

What is the SMILES notation for 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline?

The canonical SMILES for 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline is COc1ccc(C(C=Cc2cc(Cl)ccc2N)S(=O)(=O)C(C=Cc2cc(Cl)ccc2N)c2ccc(OC)cc2)cc1.

What is the InChIKey of 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline?

The InChIKey is WFUWOQJLKFITMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30Cl2N2O4S/c1-39-27-11-3-21(4-12-27)31(17-7-23-19-25(33)9-15-29(23)35)41(37,38)32(22-5-13-28(40-2)14-6-22)18-8-24-20-26(34)10-16-30(24)36/h3-20,31-32H,35-36H2,1-2H3.

What are the key properties of 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline?

2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline has a molecular weight of 609.58 g/mol, XLogP of 7.80, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-(2-amino-5-chlorophenyl)-1-(4-methoxyphenyl)prop-2-enyl]sulfonyl-3-(4-methoxyphenyl)prop-1-enyl]-4-chloroaniline is sourced from PubChem (CID 68535729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).