1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

C17H24N4O3S2 — CID 7488379

IUPAC1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H24N4O3S2/c1-3-21-15-7-6-13(26(18,23)24)9-14(15)19-17(21)25-11-16(22)20-8-4-5-12(2)10-20/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,18,23,24)/t12-/m0/s1
InChIKeyONZHDUPLPSIZOW-LBPRGKRZSA-N
MW396.54 g/mol
LogP2.05
Rot. Bonds5

About 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide

1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 7488379) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID7488379
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H24N4O3S2/c1-3-21-15-7-6-13(26(18,23)24)9-14(15)19-17(21)25-11-16(22)20-8-4-5-12(2)10-20/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,18,23,24)/t12-/m0/s1
InChIKeyONZHDUPLPSIZOW-LBPRGKRZSA-N
XLogP2.05
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488104
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
1-butyl-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7897202
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4883887
2-[1-(3-ethoxypropyl)-5-(3-methylpiperidin-1-yl)sulfonylbenzimidazol-2-yl]sulfanyl-1-morpholin-4-ylethanone
CID 46097800
1-butyl-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4812089
N-cyclopropyl-2-[2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3229854
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(3-methylpiperidin-1-yl)ethanone
CID 17413749
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (CID 7488379) is 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is CCn1c(SCC(=O)N2CCC[C@H](C)C2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is ONZHDUPLPSIZOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-3-21-15-7-6-13(26(18,23)24)9-14(15)19-17(21)25-11-16(22)20-8-4-5-12(2)10-20/h6-7,9,12H,3-5,8,10-11H2,1-2H3,(H2,18,23,24)/t12-/m0/s1.
What are the key properties of 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 396.54 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 7488379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).