4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine

C20H23N3O5S — CID 2321526

IUPAC4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
SMILESCOc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC
InChIInChI=1S/C20H23N3O5S/c1-26-18-6-3-14(11-19(18)27-2)12-20-21-16-5-4-15(13-17(16)22-20)29(24,25)23-7-9-28-10-8-23/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,22)
InChIKeyFZKAYYNEQVRLQY-UHFFFAOYSA-N
MW417.49 g/mol
LogP2.19
Rot. Bonds6

About 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine

4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine (PubChem CID 2321526) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
PubChem CID2321526
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC Name4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
SMILESCOc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC
InChIInChI=1S/C20H23N3O5S/c1-26-18-6-3-14(11-19(18)27-2)12-20-21-16-5-4-15(13-17(16)22-20)29(24,25)23-7-9-28-10-8-23/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,22)
InChIKeyFZKAYYNEQVRLQY-UHFFFAOYSA-N
XLogP2.19
TPSA93.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine (CID 2321526) is 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine is COc1ccc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc1OC.
What is the InChIKey of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The InChIKey is FZKAYYNEQVRLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O5S/c1-26-18-6-3-14(11-19(18)27-2)12-20-21-16-5-4-15(13-17(16)22-20)29(24,25)23-7-9-28-10-8-23/h3-6,11,13H,7-10,12H2,1-2H3,(H,21,22).
What are the key properties of 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine has a molecular weight of 417.49 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4-dimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine is sourced from PubChem (CID 2321526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).