1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one

C25H27F3N2O3S — CID 3862062

IUPAC1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)C=Cc4ccc(F)c(F)c4F)C3)CC2)c1
InChIInChI=1S/C25H27F3N2O3S/c1-17-3-4-18(2)21(15-17)34(32,33)30-13-10-25(11-14-30)9-12-29(16-25)22(31)8-6-19-5-7-20(26)24(28)23(19)27/h3-8,15H,9-14,16H2,1-2H3
InChIKeyGUEJKDDTDNXTCF-UHFFFAOYSA-N
MW492.56 g/mol
LogP4.44
Rot. Bonds4

About 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one

1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one (PubChem CID 3862062) has the molecular formula C25H27F3N2O3S and a molecular weight of 492.56 g/mol. Its IUPAC name is 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
PubChem CID3862062
Molecular FormulaC25H27F3N2O3S
Molecular Weight492.56 g/mol
Exact Mass492.17
IUPAC Name1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
SMILESCc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)C=Cc4ccc(F)c(F)c4F)C3)CC2)c1
InChIInChI=1S/C25H27F3N2O3S/c1-17-3-4-18(2)21(15-17)34(32,33)30-13-10-25(11-14-30)9-12-29(16-25)22(31)8-6-19-5-7-20(26)24(28)23(19)27/h3-8,15H,9-14,16H2,1-2H3
InChIKeyGUEJKDDTDNXTCF-UHFFFAOYSA-N
XLogP4.44
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.56
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methylphenyl)prop-2-en-1-one
CID 24634805
1-[8-(5-acetylthiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one
CID 3333851
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 9428236
3-(3-methylphenyl)-1-[4-(2,3,4-trifluorophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 85457947
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 26867470
N-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74226107
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
(E)-3-(2,3-dimethoxyphenyl)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 17488102
8-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3300945
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
(E)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
CID 7998231

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one (CID 3862062) is 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one is Cc1ccc(C)c(S(=O)(=O)N2CCC3(CCN(C(=O)C=Cc4ccc(F)c(F)c4F)C3)CC2)c1.
What is the InChIKey of 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
The InChIKey is GUEJKDDTDNXTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O3S/c1-17-3-4-18(2)21(15-17)34(32,33)30-13-10-25(11-14-30)9-12-29(16-25)22(31)8-6-19-5-7-20(26)24(28)23(19)27/h3-8,15H,9-14,16H2,1-2H3.
What are the key properties of 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one?
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one has a molecular weight of 492.56 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-3-(2,3,4-trifluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 3862062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).