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

C17H24N4O3S2 — CID 7488104

IUPAC1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H24N4O3S2/c1-3-20-15-8-7-13(26(18,23)24)10-14(15)19-17(20)25-11-16(22)21-9-5-4-6-12(21)2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,18,23,24)/t12-/m0/s1
InChIKeySUUDJNXGUFGNOX-LBPRGKRZSA-N
MW396.54 g/mol
LogP2.20
Rot. Bonds5

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

1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 7488104) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID7488104
Molecular FormulaC17H24N4O3S2
Molecular Weight396.54 g/mol
Exact Mass396.13
IUPAC Name1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H24N4O3S2/c1-3-20-15-8-7-13(26(18,23)24)10-14(15)19-17(20)25-11-16(22)21-9-5-4-6-12(21)2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,18,23,24)/t12-/m0/s1
InChIKeySUUDJNXGUFGNOX-LBPRGKRZSA-N
XLogP2.20
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 ≤ 52.20
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-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488379
1-butyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 4883887
2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 17449106
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
CID 7488126
2-(1-benzylbenzimidazol-2-yl)sulfanyl-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1470368
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
N-cyclohexyl-N-methyl-2-(1-propyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 46806531
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40590464
N-carbamoyl-2-(1-ethyl-5-piperidin-1-ylsulfonylbenzimidazol-2-yl)sulfanylacetamide
CID 16514893
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide (CID 7488104) is 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is CCn1c(SCC(=O)N2CCCC[C@@H]2C)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is SUUDJNXGUFGNOX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O3S2/c1-3-20-15-8-7-13(26(18,23)24)10-14(15)19-17(20)25-11-16(22)21-9-5-4-6-12(21)2/h7-8,10,12H,3-6,9,11H2,1-2H3,(H2,18,23,24)/t12-/m0/s1.
What are the key properties of 1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide?
1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 396.54 g/mol, XLogP of 2.20, 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-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 7488104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).