N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

C24H31ClF2N4O2S — CID 146063228

IUPACN-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2cc(F)cc(F)c2)cc1C.Cl
InChIInChI=1S/C24H30F2N4O2S.ClH/c1-16-10-18(3)22(11-17(16)2)33(31,32)30-8-4-24(5-9-30)23(27-6-7-29-24)28-15-19-12-20(25)14-21(26)13-19;/h10-14,29H,4-9,15H2,1-3H3,(H,27,28);1H
InChIKeyXHENZYQMYOCGCM-UHFFFAOYSA-N
MW513.05 g/mol
LogP3.63
Rot. Bonds4

About N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride

N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride (PubChem CID 146063228) has the molecular formula C24H31ClF2N4O2S and a molecular weight of 513.05 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
PubChem CID146063228
Molecular FormulaC24H31ClF2N4O2S
Molecular Weight513.05 g/mol
Exact Mass512.18
IUPAC NameN-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2cc(F)cc(F)c2)cc1C.Cl
InChIInChI=1S/C24H30F2N4O2S.ClH/c1-16-10-18(3)22(11-17(16)2)33(31,32)30-8-4-24(5-9-30)23(27-6-7-29-24)28-15-19-12-20(25)14-21(26)13-19;/h10-14,29H,4-9,15H2,1-3H3,(H,27,28);1H
InChIKeyXHENZYQMYOCGCM-UHFFFAOYSA-N
XLogP3.63
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.05
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(3,5-Dimethylbenzenesulfonyl)-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120598
N-(2-fluorobenzyl)-N-{9-[(4-fluorophenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-yl}amine
CID 53120352
N-(3-fluorobenzyl)-N-{9-[(4-fluorophenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-yl}amine
CID 53120353
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120388
N-[(3,5-Difluorophenyl)methyl]-9-(2-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120433
N-[(4-Fluorophenyl)methyl]-9-(2-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120440
N-[(3-Fluorophenyl)methyl]-9-(2-methylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120450
9-(2,4-Dimethylbenzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120516
9-(2,4-Dimethylbenzenesulfonyl)-N-[(2-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120522
9-(2,4-Dimethylbenzenesulfonyl)-N-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120523
N-Benzyl-9-(2,4-dimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120517
N-Cyclohexyl-9-(2,4,5-trimethylbenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120589

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The IUPAC name of 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) is N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is Cc1cc(C)c(S(=O)(=O)N2CCC3(CC2)NCCN=C3NCc2cc(F)cc(F)c2)cc1C.Cl.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
The InChIKey is XHENZYQMYOCGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2S.ClH/c1-16-10-18(3)22(11-17(16)2)33(31,32)30-8-4-24(5-9-30)23(27-6-7-29-24)28-15-19-12-20(25)14-21(26)13-19;/h10-14,29H,4-9,15H2,1-3H3,(H,27,28);1H.
What are the key properties of N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride?
N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride has a molecular weight of 513.05 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-9-(2,4,5-trimethylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride is sourced from PubChem (CID 146063228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).