(3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C32H28Cl2N4O3S — CID 126010253

About (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126010253) has the molecular formula C32H28Cl2N4O3S and a molecular weight of 619.57 g/mol. Its IUPAC name is (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126010253
• Molecular Formula: C32H28Cl2N4O3S
• Molecular Weight: 619.57 g/mol
• Exact Mass: 618.13
• IUPAC Name: (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c2ccccc2)cc1
• InChI: InChI=1S/C32H28Cl2N4O3S/c1-22-11-15-27(16-12-22)42(40,41)37-30(23-7-3-2-4-8-23)18-32(39)36-35-19-25-21-38(31-10-6-5-9-28(25)31)20-24-13-14-26(33)17-29(24)34/h2-17,19,21,30,37H,18,20H2,1H3,(H,36,39)/b35-19-/t30-/m0/s1
• InChIKey: TYUROEIAENVNMW-PQBLXZNQSA-N
• XLogP: 6.86
• TPSA: 92.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.57
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126010253) is (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)N/N=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)c2ccccc2)cc1.

What is the InChIKey of (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is TYUROEIAENVNMW-PQBLXZNQSA-N. The full InChI is InChI=1S/C32H28Cl2N4O3S/c1-22-11-15-27(16-12-22)42(40,41)37-30(23-7-3-2-4-8-23)18-32(39)36-35-19-25-21-38(31-10-6-5-9-28(25)31)20-24-13-14-26(33)17-29(24)34/h2-17,19,21,30,37H,18,20H2,1H3,(H,36,39)/b35-19-/t30-/m0/s1.

What are the key properties of (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 619.57 g/mol, XLogP of 6.86, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(Z)-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126010253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).