4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine

C27H30N4O6S2 — CID 70208533

About 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine

4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine (PubChem CID 70208533) has the molecular formula C27H30N4O6S2 and a molecular weight of 570.69 g/mol. Its IUPAC name is 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine.

Molecular Properties

• Compound Name: 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine
• PubChem CID: 70208533
• Molecular Formula: C27H30N4O6S2
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.16
• IUPAC Name: 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine
• SMILES: COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1S(=O)(=O)c1ccccc1N1CCOCC1
• InChI: InChI=1S/C27H30N4O6S2/c1-17-15-28-20(18(2)25(17)36-4)16-38(32)27-29-19-9-10-22(35-3)26(24(19)30-27)39(33,34)23-8-6-5-7-21(23)31-11-13-37-14-12-31/h5-10,15H,11-14,16H2,1-4H3,(H,29,30)
• InChIKey: XUBLQWYMNONFQA-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 123.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine?

The IUPAC name of 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine (CID 70208533) is 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine.

What is the SMILES notation for 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine?

The canonical SMILES for 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine is COc1ccc2[nH]c(S(=O)Cc3ncc(C)c(OC)c3C)nc2c1S(=O)(=O)c1ccccc1N1CCOCC1.

What is the InChIKey of 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine?

The InChIKey is XUBLQWYMNONFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O6S2/c1-17-15-28-20(18(2)25(17)36-4)16-38(32)27-29-19-9-10-22(35-3)26(24(19)30-27)39(33,34)23-8-6-5-7-21(23)31-11-13-37-14-12-31/h5-10,15H,11-14,16H2,1-4H3,(H,29,30).

What are the key properties of 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine?

4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine has a molecular weight of 570.69 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[5-methoxy-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylsulfinyl]-1H-benzimidazol-4-yl]sulfonyl]phenyl]morpholine is sourced from PubChem (CID 70208533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).