2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone

C22H32N4O6S2 — CID 46097805

IUPAC2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCCOCCCn1c(SCC(=O)N2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H32N4O6S2/c1-2-30-11-3-6-26-20-5-4-18(34(28,29)25-9-14-32-15-10-25)16-19(20)23-22(26)33-17-21(27)24-7-12-31-13-8-24/h4-5,16H,2-3,6-15,17H2,1H3
InChIKeyKEKHKWLCFIKGOY-UHFFFAOYSA-N
MW512.65 g/mol
LogP1.43
Rot. Bonds10

About 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone

2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone (PubChem CID 46097805) has the molecular formula C22H32N4O6S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
PubChem CID46097805
Molecular FormulaC22H32N4O6S2
Molecular Weight512.65 g/mol
Exact Mass512.18
IUPAC Name2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
SMILESCCOCCCn1c(SCC(=O)N2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21
InChIInChI=1S/C22H32N4O6S2/c1-2-30-11-3-6-26-20-5-4-18(34(28,29)25-9-14-32-15-10-25)16-19(20)23-22(26)33-17-21(27)24-7-12-31-13-8-24/h4-5,16H,2-3,6-15,17H2,1H3
InChIKeyKEKHKWLCFIKGOY-UHFFFAOYSA-N
XLogP1.43
TPSA103.20 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.65
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone with MolForge

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Related Compounds

2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097800
4-[2-[(3,5-difluorophenyl)methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096398
4-[1-(3-ethoxypropyl)-2-[(2,3,4-trifluorophenyl)methylsulfanyl]benzimidazol-5-yl]sulfonylmorpholine
CID 46096364
4-[2-[[2-(difluoromethoxy)phenyl]methylsulfanyl]-1-(3-ethoxypropyl)benzimidazol-5-yl]sulfonylmorpholine
CID 46096431
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-ethoxyethyl 3-(1-butyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)propanoate
CID 55354979
4-(1-ethyl-2-prop-2-enylsulfanylbenzimidazol-5-yl)sulfonylmorpholine
CID 7506967
N-cyclooctyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 46787462
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-N-pentan-3-ylacetamide
CID 16510150
2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(2,4,5-trimethylphenyl)ethanone
CID 5122309
N-[2-[1-(3-ethoxypropyl)-5-[(3R)-3-methylpiperidin-1-yl]sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 92768965
N-[2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanylethyl]-N-propan-2-ylpropan-2-amine
CID 46096468

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The IUPAC name of 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone (CID 46097805) is 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone is CCOCCCn1c(SCC(=O)N2CCOCC2)nc2cc(S(=O)(=O)N3CCOCC3)ccc21.
What is the InChIKey of 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
The InChIKey is KEKHKWLCFIKGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O6S2/c1-2-30-11-3-6-26-20-5-4-18(34(28,29)25-9-14-32-15-10-25)16-19(20)23-22(26)33-17-21(27)24-7-12-31-13-8-24/h4-5,16H,2-3,6-15,17H2,1H3.
What are the key properties of 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone?
2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone has a molecular weight of 512.65 g/mol, XLogP of 1.43, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-ethoxypropyl)-5-morpholin-4-ylsulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone is sourced from PubChem (CID 46097805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).