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

C21H25N3O6S — CID 2323684

IUPAC4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
SMILESCOc1cc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6S/c1-27-18-10-14(11-19(28-2)21(18)29-3)12-20-22-16-5-4-15(13-17(16)23-20)31(25,26)24-6-8-30-9-7-24/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23)
InChIKeyYDSMCIXKMYQKAH-UHFFFAOYSA-N
MW447.51 g/mol
LogP2.20
Rot. Bonds7

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

4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine (PubChem CID 2323684) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine.

Molecular Properties

Compound Name4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
PubChem CID2323684
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine
SMILESCOc1cc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(OC)c1OC
InChIInChI=1S/C21H25N3O6S/c1-27-18-10-14(11-19(28-2)21(18)29-3)12-20-22-16-5-4-15(13-17(16)23-20)31(25,26)24-6-8-30-9-7-24/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23)
InChIKeyYDSMCIXKMYQKAH-UHFFFAOYSA-N
XLogP2.20
TPSA102.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The IUPAC name of 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine (CID 2323684) is 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine.
What is the SMILES notation for 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The canonical SMILES for 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine is COc1cc(Cc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3[nH]2)cc(OC)c1OC.
What is the InChIKey of 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
The InChIKey is YDSMCIXKMYQKAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-27-18-10-14(11-19(28-2)21(18)29-3)12-20-22-16-5-4-15(13-17(16)23-20)31(25,26)24-6-8-30-9-7-24/h4-5,10-11,13H,6-9,12H2,1-3H3,(H,22,23).
What are the key properties of 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine?
4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine has a molecular weight of 447.51 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3,4,5-trimethoxyphenyl)methyl]-3H-benzimidazol-5-yl]sulfonyl]morpholine is sourced from PubChem (CID 2323684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).