N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide

C25H25Cl4N3O2S — CID 6439511

About N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide

N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide (PubChem CID 6439511) has the molecular formula C25H25Cl4N3O2S and a molecular weight of 573.37 g/mol. Its IUPAC name is N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide
• PubChem CID: 6439511
• Molecular Formula: C25H25Cl4N3O2S
• Molecular Weight: 573.37 g/mol
• Exact Mass: 571.04
• IUPAC Name: N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide
• SMILES: CN(C/C=C/c1ccc(Cl)cc1)Cc1ccccc1N(CCN)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl
• InChI: InChI=1S/C25H25Cl4N3O2S/c1-31(13-4-5-18-8-10-20(26)11-9-18)17-19-6-2-3-7-24(19)32(14-12-30)35(33,34)25-16-22(28)21(27)15-23(25)29/h2-11,15-16H,12-14,17,30H2,1H3/b5-4+
• InChIKey: VOTNWYFJKIKXJI-SNAWJCMRSA-N
• XLogP: 6.60
• TPSA: 66.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.37
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide?

The IUPAC name of N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide (CID 6439511) is N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide.

What is the SMILES notation for N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide?

The canonical SMILES for N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide is CN(C/C=C/c1ccc(Cl)cc1)Cc1ccccc1N(CCN)S(=O)(=O)c1cc(Cl)c(Cl)cc1Cl.

What is the InChIKey of N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide?

The InChIKey is VOTNWYFJKIKXJI-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H25Cl4N3O2S/c1-31(13-4-5-18-8-10-20(26)11-9-18)17-19-6-2-3-7-24(19)32(14-12-30)35(33,34)25-16-22(28)21(27)15-23(25)29/h2-11,15-16H,12-14,17,30H2,1H3/b5-4+.

What are the key properties of N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide?

N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide has a molecular weight of 573.37 g/mol, XLogP of 6.60, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2,4,5-trichloro-N-[2-[[[(E)-3-(4-chlorophenyl)prop-2-enyl]-methylamino]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 6439511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).