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

C28H26Cl2N2O5S2 — CID 98149061

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

4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide (PubChem CID 98149061) has the molecular formula C28H26Cl2N2O5S2 and a molecular weight of 605.57 g/mol. Its IUPAC name is 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide
• PubChem CID: 98149061
• Molecular Formula: C28H26Cl2N2O5S2
• Molecular Weight: 605.57 g/mol
• Exact Mass: 604.07
• IUPAC Name: 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide
• SMILES: Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl
• InChI: InChI=1S/C28H26Cl2N2O5S2/c1-19-15-21(6-9-25(19)30)37-18-26-24-11-14-38-27(24)10-12-32(26)28(33)17-31(16-22-3-2-13-36-22)39(34,35)23-7-4-20(29)5-8-23/h2-9,11,13-15,26H,10,12,16-18H2,1H3/t26-/m1/s1
• InChIKey: BNWFTWUMGBEOJS-AREMUKBSSA-N
• XLogP: 6.35
• TPSA: 80.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide (CID 98149061) is 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide.

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

The canonical SMILES for 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide is Cc1cc(OC[C@@H]2c3ccsc3CCN2C(=O)CN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)ccc1Cl.

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

The InChIKey is BNWFTWUMGBEOJS-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26Cl2N2O5S2/c1-19-15-21(6-9-25(19)30)37-18-26-24-11-14-38-27(24)10-12-32(26)28(33)17-31(16-22-3-2-13-36-22)39(34,35)23-7-4-20(29)5-8-23/h2-9,11,13-15,26H,10,12,16-18H2,1H3/t26-/m1/s1.

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

4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide has a molecular weight of 605.57 g/mol, XLogP of 6.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[2-[(4S)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-N-(furan-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 98149061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).