1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

C20H30N4O3S2 — CID 4883887

IUPAC1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC(=O)N2CCCCC2CC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H30N4O3S2/c1-3-5-11-24-18-10-9-16(29(21,26)27)13-17(18)22-20(24)28-14-19(25)23-12-7-6-8-15(23)4-2/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H2,21,26,27)
InChIKeyFGGNGTMVTJHDQN-UHFFFAOYSA-N
MW438.62 g/mol
LogP3.37
Rot. Bonds8

About 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 4883887) has the molecular formula C20H30N4O3S2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID4883887
Molecular FormulaC20H30N4O3S2
Molecular Weight438.62 g/mol
Exact Mass438.18
IUPAC Name1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCCCn1c(SCC(=O)N2CCCCC2CC)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C20H30N4O3S2/c1-3-5-11-24-18-10-9-16(29(21,26)27)13-17(18)22-20(24)28-14-19(25)23-12-7-6-8-15(23)4-2/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H2,21,26,27)
InChIKeyFGGNGTMVTJHDQN-UHFFFAOYSA-N
XLogP3.37
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.62
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488104
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclohexyl-N-methylacetamide
CID 4193265
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531
1-butyl-2-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 8926880
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
(2S)-2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-cyclopropyl-2-phenylacetamide
CID 41169247
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(4-methylphenyl)acetamide
CID 4798928

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (CID 4883887) is 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is CCCCn1c(SCC(=O)N2CCCCC2CC)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is FGGNGTMVTJHDQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O3S2/c1-3-5-11-24-18-10-9-16(29(21,26)27)13-17(18)22-20(24)28-14-19(25)23-12-7-6-8-15(23)4-2/h9-10,13,15H,3-8,11-12,14H2,1-2H3,(H2,21,26,27).
What are the key properties of 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 438.62 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 4883887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).