2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

C17H24N4O5S3 — CID 4965175

IUPAC2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H24N4O5S3/c1-2-3-7-21-15-5-4-13(29(18,25)26)9-14(15)20-17(21)27-10-16(22)19-12-6-8-28(23,24)11-12/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,22)(H2,18,25,26)
InChIKeyWJMSYWZJFFKWGC-UHFFFAOYSA-N
MW460.60 g/mol
LogP0.88
Rot. Bonds8

About 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide

2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 4965175) has the molecular formula C17H24N4O5S3 and a molecular weight of 460.60 g/mol. Its IUPAC name is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID4965175
Molecular FormulaC17H24N4O5S3
Molecular Weight460.60 g/mol
Exact Mass460.09
IUPAC Name2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESCCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21
InChIInChI=1S/C17H24N4O5S3/c1-2-3-7-21-15-5-4-13(29(18,25)26)9-14(15)20-17(21)27-10-16(22)19-12-6-8-28(23,24)11-12/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,22)(H2,18,25,26)
InChIKeyWJMSYWZJFFKWGC-UHFFFAOYSA-N
XLogP0.88
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.60
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide (CID 4965175) is 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is CCCCn1c(SCC(=O)NC2CCS(=O)(=O)C2)nc2cc(S(N)(=O)=O)ccc21.
What is the InChIKey of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is WJMSYWZJFFKWGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S3/c1-2-3-7-21-15-5-4-13(29(18,25)26)9-14(15)20-17(21)27-10-16(22)19-12-6-8-28(23,24)11-12/h4-5,9,12H,2-3,6-8,10-11H2,1H3,(H,19,22)(H2,18,25,26).
What are the key properties of 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide?
2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 460.60 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyl-5-sulfamoylbenzimidazol-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 4965175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).