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

C24H30ClF3N4O2S — CID 146063164

IUPAC9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(C(F)(F)F)cc2)c(C)c1.Cl
InChIInChI=1S/C24H29F3N4O2S.ClH/c1-17-3-8-21(18(2)15-17)34(32,33)31-13-9-23(10-14-31)22(28-11-12-30-23)29-16-19-4-6-20(7-5-19)24(25,26)27;/h3-8,15,30H,9-14,16H2,1-2H3,(H,28,29);1H
InChIKeyACSUZGGACUXHMG-UHFFFAOYSA-N
MW531.04 g/mol
LogP4.06
Rot. Bonds4

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

9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063164) has the molecular formula C24H30ClF3N4O2S and a molecular weight of 531.04 g/mol. Its IUPAC name is 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound Name9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063164
Molecular FormulaC24H30ClF3N4O2S
Molecular Weight531.04 g/mol
Exact Mass530.17
IUPAC Name9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(C(F)(F)F)cc2)c(C)c1.Cl
InChIInChI=1S/C24H29F3N4O2S.ClH/c1-17-3-8-21(18(2)15-17)34(32,33)31-13-9-23(10-14-31)22(28-11-12-30-23)29-16-19-4-6-20(7-5-19)24(25,26)27;/h3-8,15,30H,9-14,16H2,1-2H3,(H,28,29);1H
InChIKeyACSUZGGACUXHMG-UHFFFAOYSA-N
XLogP4.06
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.04
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063130
9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063115
N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063228
9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120483
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
CID 146063082
9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120429
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120545
N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063196

Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063164) is 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1ccc(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2ccc(C(F)(F)F)cc2)c(C)c1.Cl.
What is the InChIKey of 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is ACSUZGGACUXHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2S.ClH/c1-17-3-8-21(18(2)15-17)34(32,33)31-13-9-23(10-14-31)22(28-11-12-30-23)29-16-19-4-6-20(7-5-19)24(25,26)27;/h3-8,15,30H,9-14,16H2,1-2H3,(H,28,29);1H.
What are the key properties of 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 531.04 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).