bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane

C36H46Cl4N10O8S2 — CID 160548828

About bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane

bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane (PubChem CID 160548828) has the molecular formula C36H46Cl4N10O8S2 and a molecular weight of 952.77 g/mol. Its IUPAC name is bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane.

Molecular Properties

• Compound Name: bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane
• PubChem CID: 160548828
• Molecular Formula: C36H46Cl4N10O8S2
• Molecular Weight: 952.77 g/mol
• Exact Mass: 950.17
• IUPAC Name: bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane
• SMILES: C.C.CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1.CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1
• InChI: InChI=1S/2C17H19Cl2N5O4S.2CH4/c2*1-29(27,28)24-7-5-10(6-8-24)21-17(26)15-13(9-20-23-15)22-16(25)14-11(18)3-2-4-12(14)19;;/h2*2-4,9-10H,5-8H2,1H3,(H,20,23)(H,21,26)(H,22,25);2*1H4
• InChIKey: QXUCBAWWMKPEEK-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 248.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	952.77
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane?

The IUPAC name of bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane (CID 160548828) is bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane.

What is the SMILES notation for bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane?

The canonical SMILES for bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane is C.C.CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1.CS(=O)(=O)N1CCC(NC(=O)c2[nH]ncc2NC(=O)c2c(Cl)cccc2Cl)CC1.

What is the InChIKey of bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane?

The InChIKey is QXUCBAWWMKPEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H19Cl2N5O4S.2CH4/c2*1-29(27,28)24-7-5-10(6-8-24)21-17(26)15-13(9-20-23-15)22-16(25)14-11(18)3-2-4-12(14)19;;/h2*2-4,9-10H,5-8H2,1H3,(H,20,23)(H,21,26)(H,22,25);2*1H4.

What are the key properties of bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane?

bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane has a molecular weight of 952.77 g/mol, XLogP of 5.52, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-[(2,6-dichlorobenzoyl)amino]-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide);methane is sourced from PubChem (CID 160548828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).