1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

C21H24FN3O3S — CID 97495869

IUPAC1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(Cc2ccccc2)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H24FN3O3S/c22-18-6-8-19(9-7-18)29(27,28)25-13-10-21(11-14-25)20(26)23-12-15-24(21)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,26)
InChIKeyPDDRZBNCXQQJTB-UHFFFAOYSA-N
MW417.51 g/mol
LogP1.98
Rot. Bonds4

About 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one

1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (PubChem CID 97495869) has the molecular formula C21H24FN3O3S and a molecular weight of 417.51 g/mol. Its IUPAC name is 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.

Molecular Properties

Compound Name1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
PubChem CID97495869
Molecular FormulaC21H24FN3O3S
Molecular Weight417.51 g/mol
Exact Mass417.15
IUPAC Name1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
SMILESO=C1NCCN(Cc2ccccc2)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C21H24FN3O3S/c22-18-6-8-19(9-7-18)29(27,28)25-13-10-21(11-14-25)20(26)23-12-15-24(21)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,26)
InChIKeyPDDRZBNCXQQJTB-UHFFFAOYSA-N
XLogP1.98
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-9-[(3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495875
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazine
CID 563073
1-benzyl-9-[(4-chloro-3-fluorophenyl)methyl]-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97398755
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
[1-(4-fluorophenyl)sulfonyl-4-phenylpiperidin-4-yl]methanamine
CID 67504617
1-benzyl-4-(4-fluorophenyl)sulfonylpiperazin-1-ium
CID 4739020
8-(3-fluorophenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CID 23853075
1-(benzenesulfonyl)-4-[(4-fluorophenyl)methyl]piperazine;oxalic acid
CID 171154759
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-phenylethanone;oxalic acid
CID 171154799
3-benzyl-7-(4-fluorophenyl)sulfonyl-9,9-dimethyl-3,7-diazabicyclo[3.3.1]nonane
CID 3078265
1-(cyclopropylmethyl)-9-thiophen-2-ylsulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one
CID 97495842
1-[(3-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 2901187

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The IUPAC name of 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one (CID 97495869) is 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one.
What is the SMILES notation for 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The canonical SMILES for 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is O=C1NCCN(Cc2ccccc2)C12CCN(S(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
The InChIKey is PDDRZBNCXQQJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O3S/c22-18-6-8-19(9-7-18)29(27,28)25-13-10-21(11-14-25)20(26)23-12-15-24(21)16-17-4-2-1-3-5-17/h1-9H,10-16H2,(H,23,26).
What are the key properties of 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one?
1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one has a molecular weight of 417.51 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-9-(4-fluorophenyl)sulfonyl-1,4,9-triazaspiro[5.5]undecan-5-one is sourced from PubChem (CID 97495869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).