(3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

C32H31ClN4O6S — CID 126006831

About (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide

(3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (PubChem CID 126006831) has the molecular formula C32H31ClN4O6S and a molecular weight of 635.14 g/mol. Its IUPAC name is (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• PubChem CID: 126006831
• Molecular Formula: C32H31ClN4O6S
• Molecular Weight: 635.14 g/mol
• Exact Mass: 634.17
• IUPAC Name: (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
• SMILES: COc1cc(/C=N\NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C32H31ClN4O6S/c1-22-12-15-25(16-13-22)44(40,41)37-28(24-8-4-3-5-9-24)19-31(38)36-34-20-23-14-17-29(30(18-23)42-2)43-21-32(39)35-27-11-7-6-10-26(27)33/h3-18,20,28,37H,19,21H2,1-2H3,(H,35,39)(H,36,38)/b34-20-/t28-/m0/s1
• InChIKey: FBSCWLCPDBVCHE-RHHJEDHLSA-N
• XLogP: 5.23
• TPSA: 135.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.14
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The IUPAC name of (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide (CID 126006831) is (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide.

What is the SMILES notation for (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The canonical SMILES for (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is COc1cc(/C=N\NC(=O)C[C@H](NS(=O)(=O)c2ccc(C)cc2)c2ccccc2)ccc1OCC(=O)Nc1ccccc1Cl.

What is the InChIKey of (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

The InChIKey is FBSCWLCPDBVCHE-RHHJEDHLSA-N. The full InChI is InChI=1S/C32H31ClN4O6S/c1-22-12-15-25(16-13-22)44(40,41)37-28(24-8-4-3-5-9-24)19-31(38)36-34-20-23-14-17-29(30(18-23)42-2)43-21-32(39)35-27-11-7-6-10-26(27)33/h3-18,20,28,37H,19,21H2,1-2H3,(H,35,39)(H,36,38)/b34-20-/t28-/m0/s1.

What are the key properties of (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide?

(3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide has a molecular weight of 635.14 g/mol, XLogP of 5.23, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(Z)-[4-[2-(2-chloroanilino)-2-oxoethoxy]-3-methoxyphenyl]methylideneamino]-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide is sourced from PubChem (CID 126006831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).