4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine

C27H26ClN3O3S2 — CID 173499482

About 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine

4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine (PubChem CID 173499482) has the molecular formula C27H26ClN3O3S2 and a molecular weight of 540.11 g/mol. Its IUPAC name is 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine.

Molecular Properties

• Compound Name: 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
• PubChem CID: 173499482
• Molecular Formula: C27H26ClN3O3S2
• Molecular Weight: 540.11 g/mol
• Exact Mass: 539.11
• IUPAC Name: 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine
• SMILES: CN(CC(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccco1
• InChI: InChI=1S/C27H26ClN3O3S2/c1-31(18-21-8-6-14-34-21)17-20(29)16-25(30-24-11-4-3-10-23(24)28)27-13-12-26(35-27)19-7-5-9-22(15-19)36(2,32)33/h3-16H,17-18,29H2,1-2H3/b20-16?,30-25+
• InChIKey: DNAVWBHRVNVCTP-LLVCADSVSA-N
• XLogP: 6.16
• TPSA: 88.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.11
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine?

The IUPAC name of 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine (CID 173499482) is 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine.

What is the SMILES notation for 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine?

The canonical SMILES for 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine is CN(CC(N)=C/C(=N\c1ccccc1Cl)c1ccc(-c2cccc(S(C)(=O)=O)c2)s1)Cc1ccco1.

What is the InChIKey of 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine?

The InChIKey is DNAVWBHRVNVCTP-LLVCADSVSA-N. The full InChI is InChI=1S/C27H26ClN3O3S2/c1-31(18-21-8-6-14-34-21)17-20(29)16-25(30-24-11-4-3-10-23(24)28)27-13-12-26(35-27)19-7-5-9-22(15-19)36(2,32)33/h3-16H,17-18,29H2,1-2H3/b20-16?,30-25+.

What are the key properties of 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine?

4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine has a molecular weight of 540.11 g/mol, XLogP of 6.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-chlorophenyl)imino-1-N-(furan-2-ylmethyl)-1-N-methyl-4-[5-(3-methylsulfonylphenyl)thiophen-2-yl]but-2-ene-1,2-diamine is sourced from PubChem (CID 173499482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).