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

C27H28Cl2N2O5S2 — CID 42779520

About N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (PubChem CID 42779520) has the molecular formula C27H28Cl2N2O5S2 and a molecular weight of 595.57 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-methoxy-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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 42779520
• Molecular Formula: C27H28Cl2N2O5S2
• Molecular Weight: 595.57 g/mol
• Exact Mass: 594.08
• IUPAC Name: N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2Cl)CC2CCCO2)cc1
• InChI: InChI=1S/C27H28Cl2N2O5S2/c1-35-19-5-7-21(8-6-19)38(33,34)30(16-20-3-2-13-36-20)17-26(32)31-12-10-25-23(11-14-37-25)27(31)22-9-4-18(28)15-24(22)29/h4-9,11,14-15,20,27H,2-3,10,12-13,16-17H2,1H3
• InChIKey: KCJRHFCFOWEZDF-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.57
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-methoxy-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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide (CID 42779520) is N-[2-[4-(2,4-dichlorophenyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methoxy-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-methoxy-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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3C2c2ccc(Cl)cc2Cl)CC2CCCO2)cc1.

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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide?

The InChIKey is KCJRHFCFOWEZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N2O5S2/c1-35-19-5-7-21(8-6-19)38(33,34)30(16-20-3-2-13-36-20)17-26(32)31-12-10-25-23(11-14-37-25)27(31)22-9-4-18(28)15-24(22)29/h4-9,11,14-15,20,27H,2-3,10,12-13,16-17H2,1H3.

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-methoxy-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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide has a molecular weight of 595.57 g/mol, XLogP of 5.41, 8 rotatable bonds, 0 hydrogen bond donors, and 6 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-methoxy-N-(oxolan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 42779520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).