sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide

C14H12F3N4NaO3S — CID 166162301

IUPACsodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide
SMILESCNS(=O)(=O)Nc1nccc(Cc2cc(F)c(F)c(C([NH-])=O)c2)c1F.[Na+]
InChIInChI=1S/C14H13F3N4O3S.Na/c1-19-25(23,24)21-14-11(16)8(2-3-20-14)4-7-5-9(13(18)22)12(17)10(15)6-7;/h2-3,5-6,19H,4H2,1H3,(H3,18,20,21,22);/q;+1/p-1
InChIKeyZTCANDBVTAERCN-UHFFFAOYSA-M
MW396.33 g/mol
LogP-0.84
Rot. Bonds6

About sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide

sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide (PubChem CID 166162301) has the molecular formula C14H12F3N4NaO3S and a molecular weight of 396.33 g/mol. Its IUPAC name is sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide.

Molecular Properties

Compound Namesodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide
PubChem CID166162301
Molecular FormulaC14H12F3N4NaO3S
Molecular Weight396.33 g/mol
Exact Mass396.05
IUPAC Namesodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide
SMILESCNS(=O)(=O)Nc1nccc(Cc2cc(F)c(F)c(C([NH-])=O)c2)c1F.[Na+]
InChIInChI=1S/C14H13F3N4O3S.Na/c1-19-25(23,24)21-14-11(16)8(2-3-20-14)4-7-5-9(13(18)22)12(17)10(15)6-7;/h2-3,5-6,19H,4H2,1H3,(H3,18,20,21,22);/q;+1/p-1
InChIKeyZTCANDBVTAERCN-UHFFFAOYSA-M
XLogP-0.84
TPSA111.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide?
The IUPAC name of sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide (CID 166162301) is sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide.
What is the SMILES notation for sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide?
The canonical SMILES for sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide is CNS(=O)(=O)Nc1nccc(Cc2cc(F)c(F)c(C([NH-])=O)c2)c1F.[Na+].
What is the InChIKey of sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide?
The InChIKey is ZTCANDBVTAERCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H13F3N4O3S.Na/c1-19-25(23,24)21-14-11(16)8(2-3-20-14)4-7-5-9(13(18)22)12(17)10(15)6-7;/h2-3,5-6,19H,4H2,1H3,(H3,18,20,21,22);/q;+1/p-1.
What are the key properties of sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide?
sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide has a molecular weight of 396.33 g/mol, XLogP of -0.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [2,3-difluoro-5-[[3-fluoro-2-(methylsulfamoylamino)-4-pyridinyl]methyl]benzoyl]azanide is sourced from PubChem (CID 166162301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).