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

C24H35N3O4S — CID 74226107

IUPACN-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
SMILESC=C(C)C[C@H](NC(C)=O)C(=O)N1CCC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)C1
InChIInChI=1S/C24H35N3O4S/c1-17(2)14-21(25-20(5)28)23(29)26-11-8-24(16-26)9-12-27(13-10-24)32(30,31)22-15-18(3)6-7-19(22)4/h6-7,15,21H,1,8-14,16H2,2-5H3,(H,25,28)/t21-/m0/s1
InChIKeyQUJINJZZMWBYSJ-NRFANRHFSA-N
MW461.63 g/mol
LogP2.78
Rot. Bonds6

About 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

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 (PubChem CID 74226107) has the molecular formula C24H35N3O4S and a molecular weight of 461.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
PubChem CID74226107
Molecular FormulaC24H35N3O4S
Molecular Weight461.63 g/mol
Exact Mass461.23
IUPAC NameN-[(2S)-1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
SMILESC=C(C)C[C@H](NC(C)=O)C(=O)N1CCC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)C1
InChIInChI=1S/C24H35N3O4S/c1-17(2)14-21(25-20(5)28)23(29)26-11-8-24(16-26)9-12-27(13-10-24)32(30,31)22-15-18(3)6-7-19(22)4/h6-7,15,21H,1,8-14,16H2,2-5H3,(H,25,28)/t21-/m0/s1
InChIKeyQUJINJZZMWBYSJ-NRFANRHFSA-N
XLogP2.78
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.63
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 7979878
8-(2,5-dimethylphenyl)sulfonyl-N-(2-phenylcyclopropyl)-2,8-diazaspiro[4.5]decane-2-carboxamide
CID 3300945
N-[2-[2-[(2S)-2-acetamido-4-methylpent-4-enoyl]-2,8-diazaspiro[4.5]decan-8-yl]-2-oxoethyl]furan-2-carboxamide
CID 74226717
N-[2-(cyclohexen-1-yl)ethyl]-8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane-2-carbothioamide
CID 3696878
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
1-(2,5-dimethylphenyl)sulfonyl-4-methylpiperidin-4-ol
CID 81104027
N-[(2S)-1-[8-(7-methoxy-1-benzofuran-2-carbonyl)-2,8-diazaspiro[4.5]decan-2-yl]-4-methyl-1-oxopent-4-en-2-yl]acetamide
CID 74228605
8-(2,5-dimethylphenyl)sulfonyl-2-(2-methoxy-5-methylphenyl)sulfonyl-2,8-diazaspiro[4.5]decane
CID 5171173
1-[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-2-(3-pyridin-4-ylpyrazol-1-yl)ethanone
CID 3741679
1-(2,5-dimethylphenyl)sulfonyl-4,4-difluoropiperidine
CID 139027359
1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]pentane-1,4-dione
CID 9496224
[8-(2,5-dimethylphenyl)sulfonyl-2,8-diazaspiro[4.5]decan-2-yl]-(4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridin-5-yl)methanone
CID 3798061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C[C@H](NC(C)=O)C(=O)N1CCC2(CCN(S(=O)(=O)c3cc(C)ccc3C)CC2)C1.
What is the InChIKey of 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?
The InChIKey is QUJINJZZMWBYSJ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H35N3O4S/c1-17(2)14-21(25-20(5)28)23(29)26-11-8-24(16-26)9-12-27(13-10-24)32(30,31)22-15-18(3)6-7-19(22)4/h6-7,15,21H,1,8-14,16H2,2-5H3,(H,25,28)/t21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 461.63 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 74226107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).