9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

C21H25FN4O2S — CID 53120388

IUPAC9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccccc1)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O2S/c22-18-8-6-17(7-9-18)16-24-20-21(25-13-12-23-20)10-14-26(15-11-21)29(27,28)19-4-2-1-3-5-19/h1-9,25H,10-16H2,(H,23,24)
InChIKeyDMWMSQKXUGOUSS-UHFFFAOYSA-N
MW416.52 g/mol
LogP2.14
Rot. Bonds4

About 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine

9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120388) has the molecular formula C21H25FN4O2S and a molecular weight of 416.52 g/mol. Its IUPAC name is 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound Name9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120388
Molecular FormulaC21H25FN4O2S
Molecular Weight416.52 g/mol
Exact Mass416.17
IUPAC Name9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccccc1)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1
InChIInChI=1S/C21H25FN4O2S/c22-18-8-6-17(7-9-18)16-24-20-21(25-13-12-23-20)10-14-26(15-11-21)29(27,28)19-4-2-1-3-5-19/h1-9,25H,10-16H2,(H,23,24)
InChIKeyDMWMSQKXUGOUSS-UHFFFAOYSA-N
XLogP2.14
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9-(benzenesulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063074
9-(4-ethylphenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063215
N-[(4-chlorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063040
N-[(4-fluorophenyl)methyl]-9-(2-methylphenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063115
N-[4-[[5-[(4-fluorophenyl)methylamino]-1,4,9-triazaspiro[5.5]undec-4-en-9-yl]sulfonyl]phenyl]acetamide;hydrochloride
CID 146063082
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-tert-butylphenyl)sulfonyl-N-[(2-chlorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
CID 53120429
9-(4-chlorophenyl)sulfonyl-N-[(2-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine;hydrochloride
CID 146063091
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
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

Frequently Asked Questions

What is the IUPAC name of 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120388) is 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is O=S(=O)(c1ccccc1)N1CCC2(CC1)NCCN=C2NCc1ccc(F)cc1.
What is the InChIKey of 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is DMWMSQKXUGOUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O2S/c22-18-8-6-17(7-9-18)16-24-20-21(25-13-12-23-20)10-14-26(15-11-21)29(27,28)19-4-2-1-3-5-19/h1-9,25H,10-16H2,(H,23,24).
What are the key properties of 9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
9-(benzenesulfonyl)-N-[(4-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 416.52 g/mol, XLogP of 2.14, 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-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).