sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate

C6H3ClF3N2NaO3S — CID 102006538

IUPACsodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate
SMILESO=S(=O)([O-])Nc1cc(C(F)(F)F)cc(Cl)n1.[Na+]
InChIInChI=1S/C6H4ClF3N2O3S.Na/c7-4-1-3(6(8,9)10)2-5(11-4)12-16(13,14)15;/h1-2H,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyUXQLVSQAQQAVLO-UHFFFAOYSA-M
MW298.61 g/mol
LogP-1.37
Rot. Bonds2

About sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate

sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate (PubChem CID 102006538) has the molecular formula C6H3ClF3N2NaO3S and a molecular weight of 298.61 g/mol. Its IUPAC name is sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate.

Molecular Properties

Compound Namesodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate
PubChem CID102006538
Molecular FormulaC6H3ClF3N2NaO3S
Molecular Weight298.61 g/mol
Exact Mass297.94
IUPAC Namesodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate
SMILESO=S(=O)([O-])Nc1cc(C(F)(F)F)cc(Cl)n1.[Na+]
InChIInChI=1S/C6H4ClF3N2O3S.Na/c7-4-1-3(6(8,9)10)2-5(11-4)12-16(13,14)15;/h1-2H,(H,11,12)(H,13,14,15);/q;+1/p-1
InChIKeyUXQLVSQAQQAVLO-UHFFFAOYSA-M
XLogP-1.37
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.61
LogP ≤ 5-1.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate 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 sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate?
The IUPAC name of sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate (CID 102006538) is sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate.
What is the SMILES notation for sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate?
The canonical SMILES for sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate is O=S(=O)([O-])Nc1cc(C(F)(F)F)cc(Cl)n1.[Na+].
What is the InChIKey of sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate?
The InChIKey is UXQLVSQAQQAVLO-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4ClF3N2O3S.Na/c7-4-1-3(6(8,9)10)2-5(11-4)12-16(13,14)15;/h1-2H,(H,11,12)(H,13,14,15);/q;+1/p-1.
What are the key properties of sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate?
sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate has a molecular weight of 298.61 g/mol, XLogP of -1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium N-[6-chloro-4-(trifluoromethyl)-2-pyridinyl]sulfamate is sourced from PubChem (CID 102006538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).