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

C24H32N4O2S — CID 53120598

IUPAC9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1cccc(CNC2=NCCNC23CCN(S(=O)(=O)c2cc(C)cc(C)c2)CC3)c1
InChIInChI=1S/C24H32N4O2S/c1-18-5-4-6-21(14-18)17-26-23-24(27-10-9-25-23)7-11-28(12-8-24)31(29,30)22-15-19(2)13-20(3)16-22/h4-6,13-16,27H,7-12,17H2,1-3H3,(H,25,26)
InChIKeyUPQGLKXSTDPAEO-UHFFFAOYSA-N
MW440.61 g/mol
LogP2.93
Rot. Bonds4

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

9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120598) has the molecular formula C24H32N4O2S and a molecular weight of 440.61 g/mol. Its IUPAC name is 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120598
Molecular FormulaC24H32N4O2S
Molecular Weight440.61 g/mol
Exact Mass440.22
IUPAC Name9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESCc1cccc(CNC2=NCCNC23CCN(S(=O)(=O)c2cc(C)cc(C)c2)CC3)c1
InChIInChI=1S/C24H32N4O2S/c1-18-5-4-6-21(14-18)17-26-23-24(27-10-9-25-23)7-11-28(12-8-24)31(29,30)22-15-19(2)13-20(3)16-22/h4-6,13-16,27H,7-12,17H2,1-3H3,(H,25,26)
InChIKeyUPQGLKXSTDPAEO-UHFFFAOYSA-N
XLogP2.93
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 52.93
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-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
9-(2,4-dimethylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063164
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063115
N-(1,3-benzodioxol-5-ylmethyl)-9-(4-propylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063035
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-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
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-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063091

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120598) is 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is Cc1cccc(CNC2=NCCNC23CCN(S(=O)(=O)c2cc(C)cc(C)c2)CC3)c1.
What is the InChIKey of 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is UPQGLKXSTDPAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O2S/c1-18-5-4-6-21(14-18)17-26-23-24(27-10-9-25-23)7-11-28(12-8-24)31(29,30)22-15-19(2)13-20(3)16-22/h4-6,13-16,27H,7-12,17H2,1-3H3,(H,25,26).
What are the key properties of 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 440.61 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).