1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone

C20H27F3N4O3S — CID 170777496

IUPAC1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1ccc(S(=O)(=O)N2CCC3(CCN(C4CN(C(=O)C(F)(F)F)C4)CC3)CC2)cc1
InChIInChI=1S/C20H27F3N4O3S/c21-20(22,23)18(28)26-13-16(14-26)25-9-5-19(6-10-25)7-11-27(12-8-19)31(29,30)17-3-1-15(24)2-4-17/h1-4,16H,5-14,24H2
InChIKeyXFLPFYCWQVTTIA-UHFFFAOYSA-N
MW460.52 g/mol
LogP1.91
Rot. Bonds3

About 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 170777496) has the molecular formula C20H27F3N4O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID170777496
Molecular FormulaC20H27F3N4O3S
Molecular Weight460.52 g/mol
Exact Mass460.18
IUPAC Name1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESNc1ccc(S(=O)(=O)N2CCC3(CCN(C4CN(C(=O)C(F)(F)F)C4)CC3)CC2)cc1
InChIInChI=1S/C20H27F3N4O3S/c21-20(22,23)18(28)26-13-16(14-26)25-9-5-19(6-10-25)7-11-27(12-8-19)31(29,30)17-3-1-15(24)2-4-17/h1-4,16H,5-14,24H2
InChIKeyXFLPFYCWQVTTIA-UHFFFAOYSA-N
XLogP1.91
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]sulfonylbenzenesulfonyl chloride
CID 164863698
4-(4,4-dimethylpiperidin-1-yl)sulfonylaniline
CID 62935826
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 108567599
4-[3-(trifluoromethyl)piperidin-1-yl]sulfonylaniline
CID 61126081
1-[1-[4-(trifluoromethyl)phenyl]sulfonylazetidin-3-yl]piperidine-4-carboxamide
CID 121154179
4-[4-(benzenesulfonyl)piperazin-1-yl]sulfonylaniline
CID 2052130
(4-cyclobutyl-1,4-diazepan-1-yl)-[7-(4-fluorophenyl)sulfonyl-7-azaspiro[3.5]nonan-2-yl]methanone
CID 46212881
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
CID 6951914
1-[7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2,2-trifluoroethanone
CID 3828436
4-[[4-(4-aminophenyl)sulfonyl-1-oxa-4,8-diazaspiro[4.5]decan-8-yl]sulfonyl]aniline
CID 59565071
4-[4-[3-(4,4-difluoropiperidin-1-yl)pyrrolidin-1-yl]sulfonyl-2-fluorophenyl]aniline
CID 162582659

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone (CID 170777496) is 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone is Nc1ccc(S(=O)(=O)N2CCC3(CCN(C4CN(C(=O)C(F)(F)F)C4)CC3)CC2)cc1.
What is the InChIKey of 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is XFLPFYCWQVTTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3S/c21-20(22,23)18(28)26-13-16(14-26)25-9-5-19(6-10-25)7-11-27(12-8-19)31(29,30)17-3-1-15(24)2-4-17/h1-4,16H,5-14,24H2.
What are the key properties of 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 460.52 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(4-aminophenyl)sulfonyl-3,9-diazaspiro[5.5]undecan-9-yl]azetidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 170777496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).