5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C15H17F3N6O4S — CID 169377380

IUPAC5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C15H17F3N6O4S/c16-15(17,18)29(27,28)9-4-5-10(11(8-9)24(25)26)23-13(20)21-12(19)22-14(23)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,19,20,21,22)
InChIKeyCRWWWHANKGOYOZ-UHFFFAOYSA-N
MW434.40 g/mol
LogP2.00
Rot. Bonds3

About 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169377380) has the molecular formula C15H17F3N6O4S and a molecular weight of 434.40 g/mol. Its IUPAC name is 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169377380
Molecular FormulaC15H17F3N6O4S
Molecular Weight434.40 g/mol
Exact Mass434.10
IUPAC Name5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C(N)=N1
InChIInChI=1S/C15H17F3N6O4S/c16-15(17,18)29(27,28)9-4-5-10(11(8-9)24(25)26)23-13(20)21-12(19)22-14(23)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,19,20,21,22)
InChIKeyCRWWWHANKGOYOZ-UHFFFAOYSA-N
XLogP2.00
TPSA157.28 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.40
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169377380) is 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(S(=O)(=O)C(F)(F)F)cc2[N+](=O)[O-])C(N)=N1.
What is the InChIKey of 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is CRWWWHANKGOYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N6O4S/c16-15(17,18)29(27,28)9-4-5-10(11(8-9)24(25)26)23-13(20)21-12(19)22-14(23)6-2-1-3-7-14/h4-5,8H,1-3,6-7H2,(H4,19,20,21,22).
What are the key properties of 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 434.40 g/mol, XLogP of 2.00, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-nitro-4-(trifluoromethylsulfonyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169377380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).