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

C22H26ClF3N4O2S — CID 146063074

IUPAC9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N1CCC2(CC1)NCCN=C2NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O2S.ClH/c23-22(24,25)18-8-6-17(7-9-18)16-27-20-21(28-13-12-26-20)10-14-29(15-11-21)32(30,31)19-4-2-1-3-5-19;/h1-9,28H,10-16H2,(H,26,27);1H
InChIKeyFBCVBVDPFMTCHG-UHFFFAOYSA-N
MW502.99 g/mol
LogP3.44
Rot. Bonds4

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

9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063074) has the molecular formula C22H26ClF3N4O2S and a molecular weight of 502.99 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound Name9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063074
Molecular FormulaC22H26ClF3N4O2S
Molecular Weight502.99 g/mol
Exact Mass502.14
IUPAC Name9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCl.O=S(=O)(c1ccccc1)N1CCC2(CC1)NCCN=C2NCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H25F3N4O2S.ClH/c23-22(24,25)18-8-6-17(7-9-18)16-27-20-21(28-13-12-26-20)10-14-29(15-11-21)32(30,31)19-4-2-1-3-5-19;/h1-9,28H,10-16H2,(H,26,27);1H
InChIKeyFBCVBVDPFMTCHG-UHFFFAOYSA-N
XLogP3.44
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.99
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
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-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
9-(4-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120429
9-(2,5-dimethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063130
9-(3,5-dimethylphenyl)sulfonyl-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120598
9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063091
N-[(2-methylphenyl)methyl]-9-(4-propan-2-ylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063196
N-[(4-chlorophenyl)methyl]-9-(2,5-dimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063120
9-(5-chlorothiophen-2-yl)sulfonyl-N-[(4-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120483
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

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (CID 146063074) is 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cl.O=S(=O)(c1ccccc1)N1CCC2(CC1)NCCN=C2NCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is FBCVBVDPFMTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O2S.ClH/c23-22(24,25)18-8-6-17(7-9-18)16-27-20-21(28-13-12-26-20)10-14-29(15-11-21)32(30,31)19-4-2-1-3-5-19;/h1-9,28H,10-16H2,(H,26,27);1H.
What are the key properties of 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 502.99 g/mol, XLogP of 3.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).