3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate

C9H21N3O4S — CID 174248695

IUPAC3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCNS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C9H21N3O4S/c1-5-10-17(15,16)11-8(6-9(13)14)7-12(2,3)4/h8,10-11H,5-7H2,1-4H3
InChIKeyFVRXWGZNHICHEF-UHFFFAOYSA-N
MW267.35 g/mol
LogP-2.35
Rot. Bonds8

About 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate

3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate (PubChem CID 174248695) has the molecular formula C9H21N3O4S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate.

Molecular Properties

Compound Name3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate
PubChem CID174248695
Molecular FormulaC9H21N3O4S
Molecular Weight267.35 g/mol
Exact Mass267.13
IUPAC Name3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate
SMILESCCNS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C
InChIInChI=1S/C9H21N3O4S/c1-5-10-17(15,16)11-8(6-9(13)14)7-12(2,3)4/h8,10-11H,5-7H2,1-4H3
InChIKeyFVRXWGZNHICHEF-UHFFFAOYSA-N
XLogP-2.35
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 5-2.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate?
The IUPAC name of 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate (CID 174248695) is 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate.
What is the SMILES notation for 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate?
The canonical SMILES for 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate is CCNS(=O)(=O)NC(CC(=O)[O-])C[N+](C)(C)C.
What is the InChIKey of 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate?
The InChIKey is FVRXWGZNHICHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3O4S/c1-5-10-17(15,16)11-8(6-9(13)14)7-12(2,3)4/h8,10-11H,5-7H2,1-4H3.
What are the key properties of 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate?
3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate has a molecular weight of 267.35 g/mol, XLogP of -2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfamoylamino)-4-(trimethylazaniumyl)butanoate is sourced from PubChem (CID 174248695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).