8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane

C20H27F2N5O2S — CID 146069106

IUPAC8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane
SMILESCCCn1cnnc1C1CN(C)CC12CCN(S(=O)(=O)c1ccc(F)cc1F)CC2
InChIInChI=1S/C20H27F2N5O2S/c1-3-8-26-14-23-24-19(26)16-12-25(2)13-20(16)6-9-27(10-7-20)30(28,29)18-5-4-15(21)11-17(18)22/h4-5,11,14,16H,3,6-10,12-13H2,1-2H3
InChIKeyMOBBSTZCZJNEHI-UHFFFAOYSA-N
MW439.53 g/mol
LogP2.47
Rot. Bonds5

About 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane

8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane (PubChem CID 146069106) has the molecular formula C20H27F2N5O2S and a molecular weight of 439.53 g/mol. Its IUPAC name is 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane
PubChem CID146069106
Molecular FormulaC20H27F2N5O2S
Molecular Weight439.53 g/mol
Exact Mass439.19
IUPAC Name8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane
SMILESCCCn1cnnc1C1CN(C)CC12CCN(S(=O)(=O)c1ccc(F)cc1F)CC2
InChIInChI=1S/C20H27F2N5O2S/c1-3-8-26-14-23-24-19(26)16-12-25(2)13-20(16)6-9-27(10-7-20)30(28,29)18-5-4-15(21)11-17(18)22/h4-5,11,14,16H,3,6-10,12-13H2,1-2H3
InChIKeyMOBBSTZCZJNEHI-UHFFFAOYSA-N
XLogP2.47
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.53
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-fluoro-2-pyridinyl)-[2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]methanone
CID 146069114
[2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decan-8-yl]-phenylmethanone
CID 146069123
1-(2,4-difluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 19684016
(3S,5S)-1-(2,4-difluorophenyl)sulfonyl-3,5-dimethylpiperidine
CID 2409021
4-cyclopropylidene-1-(2,4-difluorophenyl)sulfonylpiperidine
CID 121187241
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-N,N-dipropylacetamide
CID 112796986
1-(2,4-difluorophenyl)sulfonyl-4-(4-ethylphenyl)sulfonylpiperazine
CID 19684620
1-(2,4-difluorophenyl)sulfonyl-N-[(4-fluorophenyl)methyl]-4-methylpiperidine-4-carboxamide
CID 52999288
1-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-N-methylmethanamine
CID 63248386
1-(2,4-difluorophenyl)sulfonyl-N-methylpiperidin-4-amine;hydrochloride
CID 119979918
1-(2,4-difluorophenyl)sulfonyl-3-fluoropiperidine
CID 142458057
5-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-2-methyl-4-phenyl-1,2,4-triazol-3-one
CID 121117337

Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane?
The IUPAC name of 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane (CID 146069106) is 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane is CCCn1cnnc1C1CN(C)CC12CCN(S(=O)(=O)c1ccc(F)cc1F)CC2.
What is the InChIKey of 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane?
The InChIKey is MOBBSTZCZJNEHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O2S/c1-3-8-26-14-23-24-19(26)16-12-25(2)13-20(16)6-9-27(10-7-20)30(28,29)18-5-4-15(21)11-17(18)22/h4-5,11,14,16H,3,6-10,12-13H2,1-2H3.
What are the key properties of 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane?
8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane has a molecular weight of 439.53 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenyl)sulfonyl-2-methyl-4-(4-propyl-1,2,4-triazol-3-yl)-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 146069106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).