4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide

C26H26Cl2N6O5S — CID 152604419

About 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide (PubChem CID 152604419) has the molecular formula C26H26Cl2N6O5S and a molecular weight of 605.50 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide
• PubChem CID: 152604419
• Molecular Formula: C26H26Cl2N6O5S
• Molecular Weight: 605.50 g/mol
• Exact Mass: 604.11
• IUPAC Name: 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide
• SMILES: C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1
• InChI: InChI=1S/C26H26Cl2N6O5S/c1-3-22(35)29-17-6-4-7-18(14-17)40(38,39)34-12-10-16(11-13-34)30-26(37)24-21(15-33(2)32-24)31-25(36)23-19(27)8-5-9-20(23)28/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,37)(H,31,36)
• InChIKey: YYEXUFZJUSEOJK-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 142.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.50
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide (CID 152604419) is 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide is C=CC(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1.

What is the InChIKey of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide?

The InChIKey is YYEXUFZJUSEOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N6O5S/c1-3-22(35)29-17-6-4-7-18(14-17)40(38,39)34-12-10-16(11-13-34)30-26(37)24-21(15-33(2)32-24)31-25(36)23-19(27)8-5-9-20(23)28/h3-9,14-16H,1,10-13H2,2H3,(H,29,35)(H,30,37)(H,31,36).

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide?

4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide has a molecular weight of 605.50 g/mol, XLogP of 3.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-1-methyl-N-[1-[3-(prop-2-enoylamino)phenyl]sulfonylpiperidin-4-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 152604419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).