methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate

C17H25N3O4S2 — CID 42971502

IUPACmethyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(=O)OC)n2CC
InChIInChI=1S/C17H25N3O4S2/c1-6-19(7-2)26(22,23)13-9-10-15-14(11-13)18-17(20(15)8-3)25-12(4)16(21)24-5/h9-12H,6-8H2,1-5H3
InChIKeyQFTWZPAHLAJVDW-UHFFFAOYSA-N
MW399.54 g/mol
LogP2.74
Rot. Bonds8

About methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate

methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate (PubChem CID 42971502) has the molecular formula C17H25N3O4S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
PubChem CID42971502
Molecular FormulaC17H25N3O4S2
Molecular Weight399.54 g/mol
Exact Mass399.13
IUPAC Namemethyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate
SMILESCCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(=O)OC)n2CC
InChIInChI=1S/C17H25N3O4S2/c1-6-19(7-2)26(22,23)13-9-10-15-14(11-13)18-17(20(15)8-3)25-12(4)16(21)24-5/h9-12H,6-8H2,1-5H3
InChIKeyQFTWZPAHLAJVDW-UHFFFAOYSA-N
XLogP2.74
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(methylcarbamoyl)propanamide
CID 4816615
N,N,1-triethyl-2-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 41081416
(2S)-N-carbamoyl-2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-3-methylbutanamide
CID 30442154
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-propan-2-ylacetamide
CID 4816472
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 26502134
N,N,1-triethyl-2-[(1R)-1-(3-propyl-1,2,4-oxadiazol-5-yl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 35169814
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-[(1R)-1-phenylethyl]acetamide
CID 40589321
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylpropanamide
CID 46624030
1-ethyl-2-[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl]sulfanylbenzimidazole-5-sulfonamide
CID 40657595
N,N,1-triethyl-2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanylbenzimidazole-5-sulfonamide
CID 3948644
2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanyl-N-(2,4-dimethoxyphenyl)acetamide
CID 4676306
N-[4-[2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylpropanoyl]phenyl]acetamide
CID 42915937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate (CID 42971502) is methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate is CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SC(C)C(=O)OC)n2CC.
What is the InChIKey of methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate?
The InChIKey is QFTWZPAHLAJVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O4S2/c1-6-19(7-2)26(22,23)13-9-10-15-14(11-13)18-17(20(15)8-3)25-12(4)16(21)24-5/h9-12H,6-8H2,1-5H3.
What are the key properties of methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate?
methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate has a molecular weight of 399.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-(diethylsulfamoyl)-1-ethylbenzimidazol-2-yl]sulfanylpropanoate is sourced from PubChem (CID 42971502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).