N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide

C27H31ClN2O4S2 — CID 98281906

About N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 98281906) has the molecular formula C27H31ClN2O4S2 and a molecular weight of 547.14 g/mol. Its IUPAC name is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
• PubChem CID: 98281906
• Molecular Formula: C27H31ClN2O4S2
• Molecular Weight: 547.14 g/mol
• Exact Mass: 546.14
• IUPAC Name: N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)CC(C)C)cc1
• InChI: InChI=1S/C27H31ClN2O4S2/c1-19(2)16-29(36(32,33)23-10-4-20(3)5-11-23)17-27(31)30-14-12-26-24(13-15-35-26)25(30)18-34-22-8-6-21(28)7-9-22/h4-11,13,15,19,25H,12,14,16-18H2,1-3H3/t25-/m0/s1
• InChIKey: GWOGJOWEGUAEPQ-VWLOTQADSA-N
• XLogP: 5.56
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.14
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 98281906) is N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide.

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

The canonical SMILES for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)cc2)CC(C)C)cc1.

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

The InChIKey is GWOGJOWEGUAEPQ-VWLOTQADSA-N. The full InChI is InChI=1S/C27H31ClN2O4S2/c1-19(2)16-29(36(32,33)23-10-4-20(3)5-11-23)17-27(31)30-14-12-26-24(13-15-35-26)25(30)18-34-22-8-6-21(28)7-9-22/h4-11,13,15,19,25H,12,14,16-18H2,1-3H3/t25-/m0/s1.

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

N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 547.14 g/mol, XLogP of 5.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-[(4-chlorophenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 98281906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).