(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium

C21H33N4O3S+ — CID 8005562

IUPAC(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
SMILESCCn1c(C[NH+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H32N4O3S/c1-4-25-20-9-8-18(29(26,27)24-10-6-5-7-11-24)12-19(20)22-21(25)15-23-13-16(2)28-17(3)14-23/h8-9,12,16-17H,4-7,10-11,13-15H2,1-3H3/p+1/t16-,17+
InChIKeyIJSIZFRQONCEPL-CALCHBBNSA-O
MW421.59 g/mol
LogP1.42
Rot. Bonds5

About (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium

(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium (PubChem CID 8005562) has the molecular formula C21H33N4O3S+ and a molecular weight of 421.59 g/mol. Its IUPAC name is (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium.

Molecular Properties

Compound Name(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
PubChem CID8005562
Molecular FormulaC21H33N4O3S+
Molecular Weight421.59 g/mol
Exact Mass421.23
IUPAC Name(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
SMILESCCn1c(C[NH+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C21H32N4O3S/c1-4-25-20-9-8-18(29(26,27)24-10-6-5-7-11-24)12-19(20)22-21(25)15-23-13-16(2)28-17(3)14-23/h8-9,12,16-17H,4-7,10-11,13-15H2,1-3H3/p+1/t16-,17+
InChIKeyIJSIZFRQONCEPL-CALCHBBNSA-O
XLogP1.42
TPSA68.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium with MolForge

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Launch Full Analysis

Related Compounds

4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]thiomorpholine
CID 56524886
ethyl 2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]acetate
CID 40685208
1-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]piperidine-2-carboxamide
CID 42914016
1-ethyl-5-piperidin-1-ylsulfonyl-2-[(2-thiophen-3-ylpyrrolidin-1-yl)methyl]benzimidazole
CID 55849723
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 24616834
1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
2-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylsulfanyl]-4,6-dimethylpyridine-3-carbonitrile
CID 41432042
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 25406193
1-ethyl-2-[[(2S)-2-(1-methylpyrrol-2-yl)pyrrolidin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 25339361
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl 5-methylthiophene-2-carboxylate
CID 16540772

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium?
The IUPAC name of (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium (CID 8005562) is (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium.
What is the SMILES notation for (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium?
The canonical SMILES for (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium is CCn1c(C[NH+]2C[C@@H](C)O[C@@H](C)C2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium?
The InChIKey is IJSIZFRQONCEPL-CALCHBBNSA-O. The full InChI is InChI=1S/C21H32N4O3S/c1-4-25-20-9-8-18(29(26,27)24-10-6-5-7-11-24)12-19(20)22-21(25)15-23-13-16(2)28-17(3)14-23/h8-9,12,16-17H,4-7,10-11,13-15H2,1-3H3/p+1/t16-,17+.
What are the key properties of (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium?
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium has a molecular weight of 421.59 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium is sourced from PubChem (CID 8005562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).