7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C17H24N6O4S — CID 169375836

IUPAC7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2c(cc1N1C(N)=NC(N)=NC13CCCCC3)OCCO2
InChIInChI=1S/C17H24N6O4S/c1-20-28(24,25)14-10-13-12(26-7-8-27-13)9-11(14)23-16(19)21-15(18)22-17(23)5-3-2-4-6-17/h9-10,20H,2-8H2,1H3,(H4,18,19,21,22)
InChIKeyMKUWLTSXTIIGGT-UHFFFAOYSA-N
MW408.48 g/mol
LogP0.48
Rot. Bonds3

About 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 169375836) has the molecular formula C17H24N6O4S and a molecular weight of 408.48 g/mol. Its IUPAC name is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID169375836
Molecular FormulaC17H24N6O4S
Molecular Weight408.48 g/mol
Exact Mass408.16
IUPAC Name7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCNS(=O)(=O)c1cc2c(cc1N1C(N)=NC(N)=NC13CCCCC3)OCCO2
InChIInChI=1S/C17H24N6O4S/c1-20-28(24,25)14-10-13-12(26-7-8-27-13)9-11(14)23-16(19)21-15(18)22-17(23)5-3-2-4-6-17/h9-10,20H,2-8H2,1H3,(H4,18,19,21,22)
InChIKeyMKUWLTSXTIIGGT-UHFFFAOYSA-N
XLogP0.48
TPSA144.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 169375836) is 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CNS(=O)(=O)c1cc2c(cc1N1C(N)=NC(N)=NC13CCCCC3)OCCO2.
What is the InChIKey of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is MKUWLTSXTIIGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O4S/c1-20-28(24,25)14-10-13-12(26-7-8-27-13)9-11(14)23-16(19)21-15(18)22-17(23)5-3-2-4-6-17/h9-10,20H,2-8H2,1H3,(H4,18,19,21,22).
What are the key properties of 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 169375836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).