sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate

C15H16N5NaO5S — CID 23689962

IUPACsodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate
SMILESO=c1[nH]c2ccc(-n3ccnc3)cc2n(CCCCNS(=O)(=O)[O-])c1=O.[Na+]
InChIInChI=1S/C15H17N5O5S.Na/c21-14-15(22)20(7-2-1-5-17-26(23,24)25)13-9-11(3-4-12(13)18-14)19-8-6-16-10-19;/h3-4,6,8-10,17H,1-2,5,7H2,(H,18,21)(H,23,24,25);/q;+1/p-1
InChIKeyUFHJQOAGLWHIHR-UHFFFAOYSA-M
MW401.38 g/mol
LogP-3.29
Rot. Bonds7

About sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate

sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate (PubChem CID 23689962) has the molecular formula C15H16N5NaO5S and a molecular weight of 401.38 g/mol. Its IUPAC name is sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate.

Molecular Properties

Compound Namesodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate
PubChem CID23689962
Molecular FormulaC15H16N5NaO5S
Molecular Weight401.38 g/mol
Exact Mass401.08
IUPAC Namesodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate
SMILESO=c1[nH]c2ccc(-n3ccnc3)cc2n(CCCCNS(=O)(=O)[O-])c1=O.[Na+]
InChIInChI=1S/C15H17N5O5S.Na/c21-14-15(22)20(7-2-1-5-17-26(23,24)25)13-9-11(3-4-12(13)18-14)19-8-6-16-10-19;/h3-4,6,8-10,17H,1-2,5,7H2,(H,18,21)(H,23,24,25);/q;+1/p-1
InChIKeyUFHJQOAGLWHIHR-UHFFFAOYSA-M
XLogP-3.29
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 5-3.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate with MolForge

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

Launch Full Analysis

Related Compounds

sodium;hydride;4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butylsulfamic acid
CID 173295954
6-imidazol-1-yl-4-methyl-1H-quinoxaline-2,3-dione
CID 10800184
7-bromo-4-butyl-6-imidazol-1-yl-1H-quinoxaline-2,3-dione sulfate
CID 23295788
6-imidazol-1-yl-7-nitro-4-pentyl-1H-quinoxaline-2,3-dione;sulfuric acid
CID 70299055
1-butyl-7-imidazol-1-yl-2,3-dioxo-4H-quinoxaline-6-carbonitrile;sulfuric acid
CID 70298753
5-imidazol-1-yl-3-propan-2-yl-1H-benzimidazol-2-one
CID 11413816
5-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)-2,2-dimethylpentanoic acid
CID 18695393
8-imidazol-1-yl-1-methyl-4-oxo-5H-imidazo[1,2-a]quinoxaline-2-carboxylic acid
CID 18928142
ethyl 4-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)butanoate
CID 170341283
6-imidazol-1-yl-4-(3-methylbutyl)-7-nitro-1H-quinoxaline-2,3-dione
CID 10641103
2-(7-imidazol-1-yl-6-nitro-2,3-dioxo-4H-quinoxalin-1-yl)ethyl acetate;hydrate
CID 19101568
ethyl 2-(7-imidazol-1-yl-6-methylsulfonyl-2,3-dioxo-4H-quinoxalin-1-yl)acetate
CID 18695425

Frequently Asked Questions

What is the IUPAC name of sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate?
The IUPAC name of sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate (CID 23689962) is sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate.
What is the SMILES notation for sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate?
The canonical SMILES for sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate is O=c1[nH]c2ccc(-n3ccnc3)cc2n(CCCCNS(=O)(=O)[O-])c1=O.[Na+].
What is the InChIKey of sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate?
The InChIKey is UFHJQOAGLWHIHR-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17N5O5S.Na/c21-14-15(22)20(7-2-1-5-17-26(23,24)25)13-9-11(3-4-12(13)18-14)19-8-6-16-10-19;/h3-4,6,8-10,17H,1-2,5,7H2,(H,18,21)(H,23,24,25);/q;+1/p-1.
What are the key properties of sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate?
sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate has a molecular weight of 401.38 g/mol, XLogP of -3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[4-(7-imidazol-1-yl-2,3-dioxo-4H-quinoxalin-1-yl)butyl]sulfamate is sourced from PubChem (CID 23689962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).