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

C29H35FN2O3S2 — CID 4553900

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

N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 4553900) has the molecular formula C29H35FN2O3S2 and a molecular weight of 542.74 g/mol. Its IUPAC name is N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 4553900
• Molecular Formula: C29H35FN2O3S2
• Molecular Weight: 542.74 g/mol
• Exact Mass: 542.21
• IUPAC Name: N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H35FN2O3S2/c1-6-20(2)32(37(34,35)24-13-9-22(10-14-24)29(3,4)5)19-27(33)31-17-15-26-25(16-18-36-26)28(31)21-7-11-23(30)12-8-21/h7-14,16,18,20,28H,6,15,17,19H2,1-5H3
• InChIKey: YDSDNBWDNJZVFZ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.74
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 4553900) is N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is CCC(C)N(CC(=O)N1CCc2sccc2C1c1ccc(F)cc1)S(=O)(=O)c1ccc(C(C)(C)C)cc1.

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

The InChIKey is YDSDNBWDNJZVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN2O3S2/c1-6-20(2)32(37(34,35)24-13-9-22(10-14-24)29(3,4)5)19-27(33)31-17-15-26-25(16-18-36-26)28(31)21-7-11-23(30)12-8-21/h7-14,16,18,20,28H,6,15,17,19H2,1-5H3.

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

N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 542.74 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-butan-2-yl-4-tert-butyl-N-[2-[4-(4-fluorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 4553900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).