4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine

C24H27N3O5S — CID 6212361

IUPAC4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H27N3O5S/c1-2-3-10-27-21-7-6-19(33(28,29)26-11-13-30-14-12-26)16-20(21)25-24(27)9-5-18-4-8-22-23(15-18)32-17-31-22/h4-9,15-16H,2-3,10-14,17H2,1H3/b9-5+
InChIKeyOKXHGNUVASWHTJ-WEVVVXLNSA-N
MW469.56 g/mol
LogP3.76
Rot. Bonds7

About 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine

4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine (PubChem CID 6212361) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine.

Molecular Properties

Compound Name4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine
PubChem CID6212361
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Name4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine
SMILESCCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C24H27N3O5S/c1-2-3-10-27-21-7-6-19(33(28,29)26-11-13-30-14-12-26)16-20(21)25-24(27)9-5-18-4-8-22-23(15-18)32-17-31-22/h4-9,15-16H,2-3,10-14,17H2,1H3/b9-5+
InChIKeyOKXHGNUVASWHTJ-WEVVVXLNSA-N
XLogP3.76
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 4789181
2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-3-butylquinazolin-4-one
CID 118734930
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
4-[2-[4-(1,3-benzodioxol-5-ylsulfonyl)piperazin-1-yl]ethyl]morpholine
CID 113073744
(2-oxo-2-propan-2-yloxyethyl) 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55441699
2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097805
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 24616834
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
4-[2-[(Z)-1-chloro-2-(4-ethoxyphenyl)ethenyl]-1-ethylbenzimidazol-5-yl]sulfonylmorpholine
CID 27818899
4-[1-propyl-2-[(2,4,5-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096144
pyridin-2-ylmethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 43009106
4-[4-[2-(1,3-benzodioxol-5-yl)ethyl]phenyl]sulfonylmorpholine
CID 162418217

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine?
The IUPAC name of 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine (CID 6212361) is 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine.
What is the SMILES notation for 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine?
The canonical SMILES for 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine is CCCCn1c(/C=C/c2ccc3c(c2)OCO3)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine?
The InChIKey is OKXHGNUVASWHTJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C24H27N3O5S/c1-2-3-10-27-21-7-6-19(33(28,29)26-11-13-30-14-12-26)16-20(21)25-24(27)9-5-18-4-8-22-23(15-18)32-17-31-22/h4-9,15-16H,2-3,10-14,17H2,1H3/b9-5+.
What are the key properties of 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine?
4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine has a molecular weight of 469.56 g/mol, XLogP of 3.76, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]-1-butylbenzimidazol-5-yl]sulfonylmorpholine is sourced from PubChem (CID 6212361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).