2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide

C24H30N4O3S2 — CID 55421659

IUPAC2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
SMILESCCn1c(SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C24H30N4O3S2/c1-3-28-22-10-9-20(33(25,30)31)16-21(22)26-24(28)32-17(2)23(29)27-13-11-19(12-14-27)15-18-7-5-4-6-8-18/h4-10,16-17,19H,3,11-15H2,1-2H3,(H2,25,30,31)
InChIKeyUAYRYNPUASPAFN-UHFFFAOYSA-N
MW486.66 g/mol
LogP3.67
Rot. Bonds7

About 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide

2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide (PubChem CID 55421659) has the molecular formula C24H30N4O3S2 and a molecular weight of 486.66 g/mol. Its IUPAC name is 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
PubChem CID55421659
Molecular FormulaC24H30N4O3S2
Molecular Weight486.66 g/mol
Exact Mass486.18
IUPAC Name2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide
SMILESCCn1c(SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C24H30N4O3S2/c1-3-28-22-10-9-20(33(25,30)31)16-21(22)26-24(28)32-17(2)23(29)27-13-11-19(12-14-27)15-18-7-5-4-6-8-18/h4-10,16-17,19H,3,11-15H2,1-2H3,(H2,25,30,31)
InChIKeyUAYRYNPUASPAFN-UHFFFAOYSA-N
XLogP3.67
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.66
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide with MolForge

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Related Compounds

(2S)-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 41082934
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416
(2R)-N-[2-[(2R)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169274
(2S)-N-[2-[(2S)-butan-2-yl]phenyl]-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanamide
CID 41169277
(2S)-1-(4-benzylpiperidin-1-yl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 8959865
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
(2R)-N-benzyl-2-(1-ethyl-5-morpholin-4-ylsulfonylbenzimidazol-2-yl)sulfanylpropanamide
CID 41156539
(2S)-1-(4-benzylpiperidin-1-yl)-2-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanyl)propan-1-one
CID 40678913
(2S)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(furan-2-ylmethyl)propanamide
CID 40657581
(2R)-1-(4-benzylpiperidin-1-yl)-2-phenylsulfanylpropan-1-one
CID 2575053

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide (CID 55421659) is 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide is CCn1c(SC(C)C(=O)N2CCC(Cc3ccccc3)CC2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
The InChIKey is UAYRYNPUASPAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S2/c1-3-28-22-10-9-20(33(25,30)31)16-21(22)26-24(28)32-17(2)23(29)27-13-11-19(12-14-27)15-18-7-5-4-6-8-18/h4-10,16-17,19H,3,11-15H2,1-2H3,(H2,25,30,31).
What are the key properties of 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide?
2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide has a molecular weight of 486.66 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-1-ethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55421659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).