N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

C28H33ClN2O4S2 — CID 98422472

About N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide

N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (PubChem CID 98422472) has the molecular formula C28H33ClN2O4S2 and a molecular weight of 561.17 g/mol. Its IUPAC name is N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• PubChem CID: 98422472
• Molecular Formula: C28H33ClN2O4S2
• Molecular Weight: 561.17 g/mol
• Exact Mass: 560.16
• IUPAC Name: N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)c(C)c2)C(C)(C)C)cc1
• InChI: InChI=1S/C28H33ClN2O4S2/c1-19-6-9-22(10-7-19)37(33,34)31(28(3,4)5)17-27(32)30-14-12-26-23(13-15-36-26)25(30)18-35-21-8-11-24(29)20(2)16-21/h6-11,13,15-16,25H,12,14,17-18H2,1-5H3/t25-/m0/s1
• InChIKey: DLLVFFTXAZQDOQ-VWLOTQADSA-N
• XLogP: 6.01
• TPSA: 66.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.17
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide (CID 98422472) is N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide.

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

The canonical SMILES for N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(CC(=O)N2CCc3sccc3[C@@H]2COc2ccc(Cl)c(C)c2)C(C)(C)C)cc1.

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

The InChIKey is DLLVFFTXAZQDOQ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H33ClN2O4S2/c1-19-6-9-22(10-7-19)37(33,34)31(28(3,4)5)17-27(32)30-14-12-26-23(13-15-36-26)25(30)18-35-21-8-11-24(29)20(2)16-21/h6-11,13,15-16,25H,12,14,17-18H2,1-5H3/t25-/m0/s1.

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

N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide has a molecular weight of 561.17 g/mol, XLogP of 6.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[2-[(4R)-4-[(4-chloro-3-methylphenoxy)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]-2-oxoethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 98422472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).