3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid

C14H18FN5O3S — CID 169374980

IUPAC3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(S(=O)(=O)O)ccc2F)C(N)=N1
InChIInChI=1S/C14H18FN5O3S/c15-10-5-4-9(24(21,22)23)8-11(10)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,21,22,23)(H4,16,17,18,19)
InChIKeyHHGUJEIDMNTTLF-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.18
Rot. Bonds2

About 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid

3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid (PubChem CID 169374980) has the molecular formula C14H18FN5O3S and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid.

Molecular Properties

Compound Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid
PubChem CID169374980
Molecular FormulaC14H18FN5O3S
Molecular Weight355.40 g/mol
Exact Mass355.11
IUPAC Name3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(S(=O)(=O)O)ccc2F)C(N)=N1
InChIInChI=1S/C14H18FN5O3S/c15-10-5-4-9(24(21,22)23)8-11(10)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,21,22,23)(H4,16,17,18,19)
InChIKeyHHGUJEIDMNTTLF-UHFFFAOYSA-N
XLogP1.18
TPSA134.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid?
The IUPAC name of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid (CID 169374980) is 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid.
What is the SMILES notation for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid?
The canonical SMILES for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid is NC1=NC2(CCCCC2)N(c2cc(S(=O)(=O)O)ccc2F)C(N)=N1.
What is the InChIKey of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid?
The InChIKey is HHGUJEIDMNTTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN5O3S/c15-10-5-4-9(24(21,22)23)8-11(10)20-13(17)18-12(16)19-14(20)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H,21,22,23)(H4,16,17,18,19).
What are the key properties of 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid?
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid has a molecular weight of 355.40 g/mol, XLogP of 1.18, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid is sourced from PubChem (CID 169374980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).