4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide

About 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 152698041) has the molecular formula C29H33Cl2N7O5S and a molecular weight of 662.60 g/mol. Its IUPAC name is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name	4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID	152698041
Molecular Formula	C29H33Cl2N7O5S
Molecular Weight	662.60 g/mol
Exact Mass	661.16
IUPAC Name	4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILES	CN(C)C/C=C/C(=O)Nc1cccc(S(=O)(=O)N2CCC(NC(=O)c3nn(C)cc3NC(=O)c3c(Cl)cccc3Cl)CC2)c1
InChI	InChI=1S/C29H33Cl2N7O5S/c1-36(2)14-6-11-25(39)32-20-7-4-8-21(17-20)44(42,43)38-15-12-19(13-16-38)33-29(41)27-24(18-37(3)35-27)34-28(40)26-22(30)9-5-10-23(26)31/h4-11,17-19H,12-16H2,1-3H3,(H,32,39)(H,33,41)(H,34,40)/b11-6+
InChIKey	ZQZGQTIYSCPSQB-IZZDOVSWSA-N
XLogP	3.62
TPSA	145.74 Å²
H-Bond Donors	3
H-Bond Acceptors	8
Rotatable Bonds	10
Heavy Atoms	44
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.60
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide?

The IUPAC name of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 152698041) is 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide.

What is the SMILES notation for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide?

The canonical SMILES for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide is CN(C)C/C=C/C(=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]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide?

The InChIKey is ZQZGQTIYSCPSQB-IZZDOVSWSA-N. The full InChI is InChI=1S/C29H33Cl2N7O5S/c1-36(2)14-6-11-25(39)32-20-7-4-8-21(17-20)44(42,43)38-15-12-19(13-16-38)33-29(41)27-24(18-37(3)35-27)34-28(40)26-22(30)9-5-10-23(26)31/h4-11,17-19H,12-16H2,1-3H3,(H,32,39)(H,33,41)(H,34,40)/b11-6+.

What are the key properties of 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide?

4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 662.60 g/mol, XLogP of 3.62, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2,6-dichlorobenzoyl)amino]-N-[1-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]phenyl]sulfonylpiperidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 152698041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).