4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide

C27H30ClFN2O4S2 — CID 129426838

About 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide

4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide (PubChem CID 129426838) has the molecular formula C27H30ClFN2O4S2 and a molecular weight of 565.13 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide
• PubChem CID: 129426838
• Molecular Formula: C27H30ClFN2O4S2
• Molecular Weight: 565.13 g/mol
• Exact Mass: 564.13
• IUPAC Name: 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide
• SMILES: CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H30ClFN2O4S2/c1-3-19(2)16-30(37(33,34)21-10-8-20(28)9-11-21)17-27(32)31-14-12-26-22(13-15-36-26)24(31)18-35-25-7-5-4-6-23(25)29/h4-11,13,15,19,24H,3,12,14,16-18H2,1-2H3/t19-,24+/m0/s1
• InChIKey: CCPFLLGQSNFUNA-YADARESESA-N
• XLogP: 5.78
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.13
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide (CID 129426838) is 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide is CC[C@H](C)CN(CC(=O)N1CCc2sccc2[C@H]1COc1ccccc1F)S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide?

The InChIKey is CCPFLLGQSNFUNA-YADARESESA-N. The full InChI is InChI=1S/C27H30ClFN2O4S2/c1-3-19(2)16-30(37(33,34)21-10-8-20(28)9-11-21)17-27(32)31-14-12-26-22(13-15-36-26)24(31)18-35-25-7-5-4-6-23(25)29/h4-11,13,15,19,24H,3,12,14,16-18H2,1-2H3/t19-,24+/m0/s1.

What are the key properties of 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide?

4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide has a molecular weight of 565.13 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-[(2S)-2-methylbutyl]benzenesulfonamide is sourced from PubChem (CID 129426838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).