1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide

C14H17N3O4S2 — CID 25405502

IUPAC1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(S[C@H]2C[C@@H](C)OC2=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C14H17N3O4S2/c1-3-17-11-5-4-9(23(15,19)20)7-10(11)16-14(17)22-12-6-8(2)21-13(12)18/h4-5,7-8,12H,3,6H2,1-2H3,(H2,15,19,20)/t8-,12+/m1/s1
InChIKeyKCEKVRXRMDKOAT-PELKAZGASA-N
MW355.44 g/mol
LogP1.50
Rot. Bonds4

About 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide

1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide (PubChem CID 25405502) has the molecular formula C14H17N3O4S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
PubChem CID25405502
Molecular FormulaC14H17N3O4S2
Molecular Weight355.44 g/mol
Exact Mass355.07
IUPAC Name1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
SMILESCCn1c(S[C@H]2C[C@@H](C)OC2=O)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C14H17N3O4S2/c1-3-17-11-5-4-9(23(15,19)20)7-10(11)16-14(17)22-12-6-8(2)21-13(12)18/h4-5,7-8,12H,3,6H2,1-2H3,(H2,15,19,20)/t8-,12+/m1/s1
InChIKeyKCEKVRXRMDKOAT-PELKAZGASA-N
XLogP1.50
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-ethyl-2-[(3R)-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657608
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
CID 7481485
1-ethyl-2-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488104
1-ethyl-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 7488379
1-ethyl-2-(naphthalen-1-ylmethylsulfanyl)benzimidazole-5-sulfonamide
CID 7481486
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-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 40685357
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
methyl 5-[(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7488115

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
The IUPAC name of 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide (CID 25405502) is 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
The canonical SMILES for 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide is CCn1c(S[C@H]2C[C@@H](C)OC2=O)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
The InChIKey is KCEKVRXRMDKOAT-PELKAZGASA-N. The full InChI is InChI=1S/C14H17N3O4S2/c1-3-17-11-5-4-9(23(15,19)20)7-10(11)16-14(17)22-12-6-8(2)21-13(12)18/h4-5,7-8,12H,3,6H2,1-2H3,(H2,15,19,20)/t8-,12+/m1/s1.
What are the key properties of 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide?
1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide has a molecular weight of 355.44 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3S,5R)-5-methyl-2-oxooxolan-3-yl]sulfanylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 25405502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).