N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C22H27FN4O2S — CID 53120450

IUPACN-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1cccc(F)c1
InChIInChI=1S/C22H27FN4O2S/c1-17-5-2-3-8-20(17)30(28,29)27-13-9-22(10-14-27)21(24-11-12-26-22)25-16-18-6-4-7-19(23)15-18/h2-8,15,26H,9-14,16H2,1H3,(H,24,25)
InChIKeyJTPNXTJQJPKOLT-UHFFFAOYSA-N
MW430.55 g/mol
LogP2.45
Rot. Bonds4

About N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120450) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120450
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC NameN-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1cccc(F)c1
InChIInChI=1S/C22H27FN4O2S/c1-17-5-2-3-8-20(17)30(28,29)27-13-9-22(10-14-27)21(24-11-12-26-22)25-16-18-6-4-7-19(23)15-18/h2-8,15,26H,9-14,16H2,1H3,(H,24,25)
InChIKeyJTPNXTJQJPKOLT-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-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120450) is N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is JTPNXTJQJPKOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c1-17-5-2-3-8-20(17)30(28,29)27-13-9-22(10-14-27)21(24-11-12-26-22)25-16-18-6-4-7-19(23)15-18/h2-8,15,26H,9-14,16H2,1H3,(H,24,25).
What are the key properties of N-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-[(3-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-[(3-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).