butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate

C15H21N3O4S2 — CID 7488126

IUPACbutyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCCOC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC
InChIInChI=1S/C15H21N3O4S2/c1-3-5-8-22-14(19)10-23-15-17-12-9-11(24(16,20)21)6-7-13(12)18(15)4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H2,16,20,21)
InChIKeyFTNOBRDDEORBIX-UHFFFAOYSA-N
MW371.48 g/mol
LogP2.14
Rot. Bonds8

About butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate

butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 7488126) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
PubChem CID7488126
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Namebutyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate
SMILESCCCCOC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC
InChIInChI=1S/C15H21N3O4S2/c1-3-5-8-22-14(19)10-23-15-17-12-9-11(24(16,20)21)6-7-13(12)18(15)4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H2,16,20,21)
InChIKeyFTNOBRDDEORBIX-UHFFFAOYSA-N
XLogP2.14
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-propylacetamide
CID 7488097
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-ethylbenzimidazole-5-sulfonamide
CID 7481485
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7480908
2-(2-oxopropylsulfanyl)-1-propylbenzimidazole-5-sulfonamide
CID 40657918
1-butyl-2-[2-(4-chlorophenyl)-2-oxoethyl]sulfanylbenzimidazole-5-sulfonamide
CID 25047932
2-[2-(4-ethoxyphenoxy)ethylsulfanyl]-1-propylbenzimidazole-5-sulfonamide
CID 30798711
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(2R)-pentan-2-yl]acetamide
CID 7839697
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-(4-methylphenyl)acetamide
CID 4798928
N-(5-bromo-2-pyridinyl)-2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetamide
CID 36610817
2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 16556685
methyl 5-[(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 7488115

Frequently Asked Questions

What is the IUPAC name of butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate (CID 7488126) is butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate is CCCCOC(=O)CSc1nc2cc(S(N)(=O)=O)ccc2n1CC.
What is the InChIKey of butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is FTNOBRDDEORBIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-3-5-8-22-14(19)10-23-15-17-12-9-11(24(16,20)21)6-7-13(12)18(15)4-2/h6-7,9H,3-5,8,10H2,1-2H3,(H2,16,20,21).
What are the key properties of butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate?
butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 371.48 g/mol, XLogP of 2.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-(1-ethyl-5-sulfamoylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 7488126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).