2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide

C28H31ClN4O5S — CID 4831082

About 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide

2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide (PubChem CID 4831082) has the molecular formula C28H31ClN4O5S and a molecular weight of 571.10 g/mol. Its IUPAC name is 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide
• PubChem CID: 4831082
• Molecular Formula: C28H31ClN4O5S
• Molecular Weight: 571.10 g/mol
• Exact Mass: 570.17
• IUPAC Name: 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide
• SMILES: COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccccc3Cl)ccc2N2CCCCC2)cc1
• InChI: InChI=1S/C28H31ClN4O5S/c1-38-22-12-9-20(10-13-22)32-39(36,37)26-19-21(11-14-25(26)33-17-5-2-6-18-33)31-27(34)15-16-30-28(35)23-7-3-4-8-24(23)29/h3-4,7-14,19,32H,2,5-6,15-18H2,1H3,(H,30,35)(H,31,34)
• InChIKey: LHPARJNHSILXKZ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.10
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide?

The IUPAC name of 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide (CID 4831082) is 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide.

What is the SMILES notation for 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide?

The canonical SMILES for 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide is COc1ccc(NS(=O)(=O)c2cc(NC(=O)CCNC(=O)c3ccccc3Cl)ccc2N2CCCCC2)cc1.

What is the InChIKey of 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide?

The InChIKey is LHPARJNHSILXKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN4O5S/c1-38-22-12-9-20(10-13-22)32-39(36,37)26-19-21(11-14-25(26)33-17-5-2-6-18-33)31-27(34)15-16-30-28(35)23-7-3-4-8-24(23)29/h3-4,7-14,19,32H,2,5-6,15-18H2,1H3,(H,30,35)(H,31,34).

What are the key properties of 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide?

2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide has a molecular weight of 571.10 g/mol, XLogP of 4.90, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[3-[3-[(4-methoxyphenyl)sulfamoyl]-4-piperidin-1-ylanilino]-3-oxopropyl]benzamide is sourced from PubChem (CID 4831082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).