N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide

C26H25Cl2FN2O4S2 — CID 4030427

About N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 4030427) has the molecular formula C26H25Cl2FN2O4S2 and a molecular weight of 583.53 g/mol. Its IUPAC name is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 4030427
• Molecular Formula: C26H25Cl2FN2O4S2
• Molecular Weight: 583.53 g/mol
• Exact Mass: 582.06
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide
• SMILES: O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(F)cc1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H25Cl2FN2O4S2/c27-17-3-8-21(23(28)14-17)26-22-10-13-36-24(22)9-11-31(26)25(32)16-30(15-19-2-1-12-35-19)37(33,34)20-6-4-18(29)5-7-20/h3-8,10,13-14,19,26H,1-2,9,11-12,15-16H2
• InChIKey: HOHBYPDTCHMSPN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.53
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 4030427) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is O=C(CN(CC1CCCO1)S(=O)(=O)c1ccc(F)cc1)N1CCc2sccc2C1c1ccc(Cl)cc1Cl.

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

The InChIKey is HOHBYPDTCHMSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN2O4S2/c27-17-3-8-21(23(28)14-17)26-22-10-13-36-24(22)9-11-31(26)25(32)16-30(15-19-2-1-12-35-19)37(33,34)20-6-4-18(29)5-7-20/h3-8,10,13-14,19,26H,1-2,9,11-12,15-16H2.

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

N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 583.53 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-fluoro-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 4030427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).