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

C21H24F2N4O2S — CID 53120353

IUPACN-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1cccc(F)c1
InChIInChI=1S/C21H24F2N4O2S/c22-17-4-6-19(7-5-17)30(28,29)27-12-8-21(9-13-27)20(24-10-11-26-21)25-15-16-2-1-3-18(23)14-16/h1-7,14,26H,8-13,15H2,(H,24,25)
InChIKeyBWZIAKQBRHCJGM-UHFFFAOYSA-N
MW434.51 g/mol
LogP2.28
Rot. Bonds4

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

N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (PubChem CID 53120353) has the molecular formula C21H24F2N4O2S and a molecular weight of 434.51 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.

Molecular Properties

Compound NameN-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
PubChem CID53120353
Molecular FormulaC21H24F2N4O2S
Molecular Weight434.51 g/mol
Exact Mass434.16
IUPAC NameN-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine
SMILESO=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1cccc(F)c1
InChIInChI=1S/C21H24F2N4O2S/c22-17-4-6-19(7-5-17)30(28,29)27-12-8-21(9-13-27)20(24-10-11-26-21)25-15-16-2-1-3-18(23)14-16/h1-7,14,26H,8-13,15H2,(H,24,25)
InChIKeyBWZIAKQBRHCJGM-UHFFFAOYSA-N
XLogP2.28
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.51
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-benzylpiperidin-4-yl)-3,4-difluorobenzene-1-sulfonamide
CID 2384883
(E)-N-((2-fluorophenyl)(piperidin-1-yl)methylene)benzenesulfonamide
CID 16449616
9-(3,5-Dimethylbenzenesulfonyl)-N-[(3-methylphenyl)methyl]-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120598
N-[(2-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
CID 4607859
N-[(4-fluorophenyl)-piperidin-1-ylmethylidene]benzenesulfonamide
CID 4704459
(NZ)-4-fluoro-N-[(4-methylpiperazin-1-yl)-phenylmethylidene]benzenesulfonamide
CID 5641504
N-Cyclopentyl-9-(4-fluorobenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120347
N-Cyclohexyl-9-(4-fluorobenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120348
N-Cycloheptyl-9-(4-fluorobenzenesulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120349
N-(2-fluorobenzyl)-N-{9-[(4-fluorophenyl)sulfonyl]-1,4,9-triazaspiro[5.5]undec-4-en-5-yl}amine
CID 53120352
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

Frequently Asked Questions

What is the IUPAC name of N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The IUPAC name of N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine (CID 53120353) is N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine.
What is the SMILES notation for N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The canonical SMILES for N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is O=S(=O)(c1ccc(F)cc1)N1CCC2(CC1)NCCN=C2NCc1cccc(F)c1.
What is the InChIKey of N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
The InChIKey is BWZIAKQBRHCJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2S/c22-17-4-6-19(7-5-17)30(28,29)27-12-8-21(9-13-27)20(24-10-11-26-21)25-15-16-2-1-3-18(23)14-16/h1-7,14,26H,8-13,15H2,(H,24,25).
What are the key properties of N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine?
N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine has a molecular weight of 434.51 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluorophenyl)methyl]-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undec-4-en-5-amine is sourced from PubChem (CID 53120353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).