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

C22H28ClFN4O2S — CID 146063115

IUPACN-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H27FN4O2S.ClH/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);1H
InChIKeyWWKOZPODMYWVFV-UHFFFAOYSA-N
MW467.01 g/mol
LogP2.87
Rot. Bonds4

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

N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063115) has the molecular formula C22H28ClFN4O2S and a molecular weight of 467.01 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;hydrochloride.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063115
Molecular FormulaC22H28ClFN4O2S
Molecular Weight467.01 g/mol
Exact Mass466.16
IUPAC NameN-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1.Cl
InChIInChI=1S/C22H27FN4O2S.ClH/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);1H
InChIKeyWWKOZPODMYWVFV-UHFFFAOYSA-N
XLogP2.87
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.01
LogP ≤ 52.87
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;hydrochloride?
The IUPAC name of N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063115) is N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
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;hydrochloride?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1ccccc1S(=O)(=O)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is WWKOZPODMYWVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S.ClH/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);1H.
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;hydrochloride?
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 467.01 g/mol, XLogP of 2.87, 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;hydrochloride is sourced from PubChem (CID 146063115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).