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

C22H27FN4O2S — CID 53120440

IUPACN-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O2S/c1-17-4-2-3-5-20(17)30(28,29)27-14-10-22(11-15-27)21(24-12-13-26-22)25-16-18-6-8-19(23)9-7-18/h2-9,26H,10-16H2,1H3,(H,24,25)
InChIKeyFUIWOWLLHOWGNN-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.45
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120440) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120440
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC NameN-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1
InChIInChI=1S/C22H27FN4O2S/c1-17-4-2-3-5-20(17)30(28,29)27-14-10-22(11-15-27)21(24-12-13-26-22)25-16-18-6-8-19(23)9-7-18/h2-9,26H,10-16H2,1H3,(H,24,25)
InChIKeyFUIWOWLLHOWGNN-UHFFFAOYSA-N
XLogP2.45
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120440) is N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is FUIWOWLLHOWGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-17-4-2-3-5-20(17)30(28,29)27-14-10-22(11-15-27)21(24-12-13-26-22)25-16-18-6-8-19(23)9-7-18/h2-9,26H,10-16H2,1H3,(H,24,25).
What are the key properties of N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 430.55 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).