2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide

C11H21N3O4S3 — CID 18357977

IUPAC2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)CNC(=O)NCCCCC1CCSS1
InChIInChI=1S/C11H21N3O4S3/c1-21(17,18)14-10(15)8-13-11(16)12-6-3-2-4-9-5-7-19-20-9/h9H,2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyATGXJYQTLULOCJ-UHFFFAOYSA-N
MW355.51 g/mol
LogP0.69
Rot. Bonds8

About 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide

2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide (PubChem CID 18357977) has the molecular formula C11H21N3O4S3 and a molecular weight of 355.51 g/mol. Its IUPAC name is 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide.

Molecular Properties

Compound Name2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide
PubChem CID18357977
Molecular FormulaC11H21N3O4S3
Molecular Weight355.51 g/mol
Exact Mass355.07
IUPAC Name2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide
SMILESCS(=O)(=O)NC(=O)CNC(=O)NCCCCC1CCSS1
InChIInChI=1S/C11H21N3O4S3/c1-21(17,18)14-10(15)8-13-11(16)12-6-3-2-4-9-5-7-19-20-9/h9H,2-8H2,1H3,(H,14,15)(H2,12,13,16)
InChIKeyATGXJYQTLULOCJ-UHFFFAOYSA-N
XLogP0.69
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 50.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide?
The IUPAC name of 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide (CID 18357977) is 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide.
What is the SMILES notation for 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide?
The canonical SMILES for 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide is CS(=O)(=O)NC(=O)CNC(=O)NCCCCC1CCSS1.
What is the InChIKey of 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide?
The InChIKey is ATGXJYQTLULOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4S3/c1-21(17,18)14-10(15)8-13-11(16)12-6-3-2-4-9-5-7-19-20-9/h9H,2-8H2,1H3,(H,14,15)(H2,12,13,16).
What are the key properties of 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide?
2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide has a molecular weight of 355.51 g/mol, XLogP of 0.69, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dithiolan-3-yl)butylcarbamoylamino]-N-methylsulfonylacetamide is sourced from PubChem (CID 18357977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).