3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide

C28H40ClN5O5S — CID 46110398

About 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide

3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 46110398) has the molecular formula C28H40ClN5O5S and a molecular weight of 594.18 g/mol. Its IUPAC name is 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide
• PubChem CID: 46110398
• Molecular Formula: C28H40ClN5O5S
• Molecular Weight: 594.18 g/mol
• Exact Mass: 593.24
• IUPAC Name: 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide
• SMILES: COc1ccccc1N1CCN(c2ccc(NC(=O)C(C)(C)CCl)cc2S(=O)(=O)NCCN2CCOCC2)CC1
• InChI: InChI=1S/C28H40ClN5O5S/c1-28(2,21-29)27(35)31-22-8-9-24(26(20-22)40(36,37)30-10-11-32-16-18-39-19-17-32)34-14-12-33(13-15-34)23-6-4-5-7-25(23)38-3/h4-9,20,30H,10-19,21H2,1-3H3,(H,31,35)
• InChIKey: PPWHZSQROLXILF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.18
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide?

The IUPAC name of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide (CID 46110398) is 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide.

What is the SMILES notation for 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide?

The canonical SMILES for 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide is COc1ccccc1N1CCN(c2ccc(NC(=O)C(C)(C)CCl)cc2S(=O)(=O)NCCN2CCOCC2)CC1.

What is the InChIKey of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide?

The InChIKey is PPWHZSQROLXILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40ClN5O5S/c1-28(2,21-29)27(35)31-22-8-9-24(26(20-22)40(36,37)30-10-11-32-16-18-39-19-17-32)34-14-12-33(13-15-34)23-6-4-5-7-25(23)38-3/h4-9,20,30H,10-19,21H2,1-3H3,(H,31,35).

What are the key properties of 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide?

3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 594.18 g/mol, XLogP of 2.84, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(2-morpholin-4-ylethylsulfamoyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 46110398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).