N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C21H24F2N4O2S — CID 53120352

IUPACN-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1ccccc1F
InChIInChI=1S/C21H24F2N4O2S/c22-17-5-7-18(8-6-17)30(28,29)27-13-9-21(10-14-27)20(24-11-12-26-21)25-15-16-3-1-2-4-19(16)23/h1-8,26H,9-15H2,(H,24,25)
InChIKeyKTRZIAYHXFWERH-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.28
Rot. Bonds4

About N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120352) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120352
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC NameN-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1ccccc1F
InChIInChI=1S/C21H24F2N4O2S/c22-17-5-7-18(8-6-17)30(28,29)27-13-9-21(10-14-27)20(24-11-12-26-21)25-15-16-3-1-2-4-19(16)23/h1-8,26H,9-15H2,(H,24,25)
InChIKeyKTRZIAYHXFWERH-UHFFFAOYSA-N
XLogP2.28
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120352) is N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1ccccc1F.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is KTRZIAYHXFWERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c22-17-5-7-18(8-6-17)30(28,29)27-13-9-21(10-14-27)20(24-11-12-26-21)25-15-16-3-1-2-4-19(16)23/h1-8,26H,9-15H2,(H,24,25).
What are the key properties of N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 434.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).