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

C26H29FN2O3S2 — CID 3661850

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

N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 3661850) has the molecular formula C26H29FN2O3S2 and a molecular weight of 500.66 g/mol. Its IUPAC name is N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 3661850
• Molecular Formula: C26H29FN2O3S2
• Molecular Weight: 500.66 g/mol
• Exact Mass: 500.16
• IUPAC Name: N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: Cc1ccc(C2c3ccsc3CCN2C(=O)CN(C(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C26H29FN2O3S2/c1-18-5-7-19(8-6-18)25-22-14-16-33-23(22)13-15-28(25)24(30)17-29(26(2,3)4)34(31,32)21-11-9-20(27)10-12-21/h5-12,14,16,25H,13,15,17H2,1-4H3
• InChIKey: AGLGIAGMOBSORU-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.66
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 3661850) is N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(C2c3ccsc3CCN2C(=O)CN(C(C)(C)C)S(=O)(=O)c2ccc(F)cc2)cc1.

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

The InChIKey is AGLGIAGMOBSORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN2O3S2/c1-18-5-7-19(8-6-18)25-22-14-16-33-23(22)13-15-28(25)24(30)17-29(26(2,3)4)34(31,32)21-11-9-20(27)10-12-21/h5-12,14,16,25H,13,15,17H2,1-4H3.

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

N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 500.66 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-4-fluoro-N-[2-[4-(4-methylphenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 3661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).