4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide

C22H36N6O2S — CID 169376691

IUPAC4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C22H36N6O2S/c1-16(2)14-27(15-17(3)4)31(29,30)19-10-8-18(9-11-19)28-21(24)25-20(23)26-22(28)12-6-5-7-13-22/h8-11,16-17H,5-7,12-15H2,1-4H3,(H4,23,24,25,26)
InChIKeyCJROTUMAMXJJFV-UHFFFAOYSA-N
MW448.64 g/mol
LogP3.10
Rot. Bonds7

About 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide

4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide (PubChem CID 169376691) has the molecular formula C22H36N6O2S and a molecular weight of 448.64 g/mol. Its IUPAC name is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide
PubChem CID169376691
Molecular FormulaC22H36N6O2S
Molecular Weight448.64 g/mol
Exact Mass448.26
IUPAC Name4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CC(C)C)S(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C22H36N6O2S/c1-16(2)14-27(15-17(3)4)31(29,30)19-10-8-18(9-11-19)28-21(24)25-20(23)26-22(28)12-6-5-7-13-22/h8-11,16-17H,5-7,12-15H2,1-4H3,(H4,23,24,25,26)
InChIKeyCJROTUMAMXJJFV-UHFFFAOYSA-N
XLogP3.10
TPSA117.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.64
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide (CID 169376691) is 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide is CC(C)CN(CC(C)C)S(=O)(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide?
The InChIKey is CJROTUMAMXJJFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N6O2S/c1-16(2)14-27(15-17(3)4)31(29,30)19-10-8-18(9-11-19)28-21(24)25-20(23)26-22(28)12-6-5-7-13-22/h8-11,16-17H,5-7,12-15H2,1-4H3,(H4,23,24,25,26).
What are the key properties of 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide?
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide has a molecular weight of 448.64 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N,N-bis(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 169376691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).