2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide

C26H28Cl2N2O3S2 — CID 4211815

About 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide

2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 4211815) has the molecular formula C26H28Cl2N2O3S2 and a molecular weight of 551.56 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 4211815
• Molecular Formula: C26H28Cl2N2O3S2
• Molecular Weight: 551.56 g/mol
• Exact Mass: 550.09
• IUPAC Name: 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide
• SMILES: Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(CC(C)C)S(=O)(=O)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C26H28Cl2N2O3S2/c1-17(2)15-29(35(32,33)24-14-19(27)8-9-22(24)28)16-25(31)30-12-10-23-21(11-13-34-23)26(30)20-7-5-4-6-18(20)3/h4-9,11,13-14,17,26H,10,12,15-16H2,1-3H3
• InChIKey: XHBLCKLEXOKNOD-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.56
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?

The IUPAC name of 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide (CID 4211815) is 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?

The canonical SMILES for 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is Cc1ccccc1C1c2ccsc2CCN1C(=O)CN(CC(C)C)S(=O)(=O)c1cc(Cl)ccc1Cl.

What is the InChIKey of 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?

The InChIKey is XHBLCKLEXOKNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N2O3S2/c1-17(2)15-29(35(32,33)24-14-19(27)8-9-22(24)28)16-25(31)30-12-10-23-21(11-13-34-23)26(30)20-7-5-4-6-18(20)3/h4-9,11,13-14,17,26H,10,12,15-16H2,1-3H3.

What are the key properties of 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide?

2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 551.56 g/mol, XLogP of 6.18, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[4-(2-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 4211815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).