N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine

C24H31FN4O3S — CID 24507597

IUPACN-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine
SMILESCCn1c(CN(C)CCOc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H31FN4O3S/c1-3-29-23-12-11-21(33(30,31)28-13-5-4-6-14-28)17-22(23)26-24(29)18-27(2)15-16-32-20-9-7-19(25)8-10-20/h7-12,17H,3-6,13-16,18H2,1-2H3
InChIKeyZLKWYAYQDXYXGJ-UHFFFAOYSA-N
MW474.60 g/mol
LogP3.88
Rot. Bonds9

About N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine

N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine (PubChem CID 24507597) has the molecular formula C24H31FN4O3S and a molecular weight of 474.60 g/mol. Its IUPAC name is N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine.

Molecular Properties

Compound NameN-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine
PubChem CID24507597
Molecular FormulaC24H31FN4O3S
Molecular Weight474.60 g/mol
Exact Mass474.21
IUPAC NameN-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine
SMILESCCn1c(CN(C)CCOc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21
InChIInChI=1S/C24H31FN4O3S/c1-3-29-23-12-11-21(33(30,31)28-13-5-4-6-14-28)17-22(23)26-24(29)18-27(2)15-16-32-20-9-7-19(25)8-10-20/h7-12,17H,3-6,13-16,18H2,1-2H3
InChIKeyZLKWYAYQDXYXGJ-UHFFFAOYSA-N
XLogP3.88
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.60
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-chlorophenyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-N-methylmethanamine
CID 4796879
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 31418020
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
N-(1,3-benzodioxol-5-ylmethyl)-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 24616834
2-[[[4-(difluoromethoxy)phenyl]methyl-methylamino]methyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 27218097
1-ethyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 24600478
(2S,6R)-4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2,6-dimethylmorpholin-4-ium
CID 8005562
1-ethyl-2-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-5-piperidin-1-ylsulfonylbenzimidazole
CID 4828225
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-N,N-dimethylacetamide
CID 7625078
methyl 4-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methylamino]benzoate
CID 37475473
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]ethanamine
CID 25406193

Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine?
The IUPAC name of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine (CID 24507597) is N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine.
What is the SMILES notation for N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine?
The canonical SMILES for N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine is CCn1c(CN(C)CCOc2ccc(F)cc2)nc2cc(S(=O)(=O)N3CCCCC3)ccc21.
What is the InChIKey of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine?
The InChIKey is ZLKWYAYQDXYXGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN4O3S/c1-3-29-23-12-11-21(33(30,31)28-13-5-4-6-14-28)17-22(23)26-24(29)18-27(2)15-16-32-20-9-7-19(25)8-10-20/h7-12,17H,3-6,13-16,18H2,1-2H3.
What are the key properties of N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine?
N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine has a molecular weight of 474.60 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)methyl]-2-(4-fluorophenoxy)-N-methylethanamine is sourced from PubChem (CID 24507597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).