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

C28H33FN2O4S2 — CID 98276401

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

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide (PubChem CID 98276401) has the molecular formula C28H33FN2O4S2 and a molecular weight of 544.71 g/mol. Its IUPAC name is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide
• PubChem CID: 98276401
• Molecular Formula: C28H33FN2O4S2
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.19
• IUPAC Name: N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)cc1
• InChI: InChI=1S/C28H33FN2O4S2/c1-20(2)12-15-30(37(33,34)22-10-8-21(3)9-11-22)18-28(32)31-16-13-27-23(14-17-36-27)25(31)19-35-26-7-5-4-6-24(26)29/h4-11,14,17,20,25H,12-13,15-16,18-19H2,1-3H3/t25-/m1/s1
• InChIKey: JDJUZEUHKGKDLM-RUZDIDTESA-N
• XLogP: 5.44
• 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	544.71
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide (CID 98276401) is N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CCC(C)C)CC(=O)N2CCc3sccc3[C@H]2COc2ccccc2F)cc1.

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

The InChIKey is JDJUZEUHKGKDLM-RUZDIDTESA-N. The full InChI is InChI=1S/C28H33FN2O4S2/c1-20(2)12-15-30(37(33,34)22-10-8-21(3)9-11-22)18-28(32)31-16-13-27-23(14-17-36-27)25(31)19-35-26-7-5-4-6-24(26)29/h4-11,14,17,20,25H,12-13,15-16,18-19H2,1-3H3/t25-/m1/s1.

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

N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide has a molecular weight of 544.71 g/mol, XLogP of 5.44, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4S)-4-[(2-fluorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(3-methylbutyl)benzenesulfonamide is sourced from PubChem (CID 98276401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).