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

C27H31ClN2O5S2 — CID 98373555

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

N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (PubChem CID 98373555) has the molecular formula C27H31ClN2O5S2 and a molecular weight of 563.14 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• PubChem CID: 98373555
• Molecular Formula: C27H31ClN2O5S2
• Molecular Weight: 563.14 g/mol
• Exact Mass: 562.14
• IUPAC Name: N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide
• SMILES: CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)S(=O)(=O)c1ccc(Cl)cc1
• InChI: InChI=1S/C27H31ClN2O5S2/c1-4-19(2)30(37(32,33)21-11-9-20(28)10-12-21)17-27(31)29-15-13-26-22(14-16-36-26)23(29)18-35-25-8-6-5-7-24(25)34-3/h5-12,14,16,19,23H,4,13,15,17-18H2,1-3H3/t19-,23+/m1/s1
• InChIKey: YZMQNVXLUDZCAZ-XXBNENTESA-N
• XLogP: 5.40
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.14
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide (CID 98373555) is N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide.

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

The canonical SMILES for N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is CC[C@@H](C)N(CC(=O)N1CCc2sccc2[C@@H]1COc1ccccc1OC)S(=O)(=O)c1ccc(Cl)cc1.

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

The InChIKey is YZMQNVXLUDZCAZ-XXBNENTESA-N. The full InChI is InChI=1S/C27H31ClN2O5S2/c1-4-19(2)30(37(32,33)21-11-9-20(28)10-12-21)17-27(31)29-15-13-26-22(14-16-36-26)23(29)18-35-25-8-6-5-7-24(25)34-3/h5-12,14,16,19,23H,4,13,15,17-18H2,1-3H3/t19-,23+/m1/s1.

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

N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 563.14 g/mol, XLogP of 5.40, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-butan-2-yl]-4-chloro-N-[2-[(4R)-4-[(2-methoxyphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 98373555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).