1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone

C23H28N2O5S4 — CID 59079718

IUPAC1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCCS2
InChIInChI=1S/C23H28N2O5S4/c1-17-5-9-20(10-6-17)33(27,28)24-15-23(31-13-4-14-32-23)16-25(22(24)19(3)26)34(29,30)21-11-7-18(2)8-12-21/h5-12,22H,4,13-16H2,1-3H3
InChIKeyXZHNYEMKCUSWFL-UHFFFAOYSA-N
MW540.75 g/mol
LogP3.48
Rot. Bonds5

About 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone

1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone (PubChem CID 59079718) has the molecular formula C23H28N2O5S4 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone.

Molecular Properties

Compound Name1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
PubChem CID59079718
Molecular FormulaC23H28N2O5S4
Molecular Weight540.75 g/mol
Exact Mass540.09
IUPAC Name1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
SMILESCC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCCS2
InChIInChI=1S/C23H28N2O5S4/c1-17-5-9-20(10-6-17)33(27,28)24-15-23(31-13-4-14-32-23)16-25(22(24)19(3)26)34(29,30)21-11-7-18(2)8-12-21/h5-12,22H,4,13-16H2,1-3H3
InChIKeyXZHNYEMKCUSWFL-UHFFFAOYSA-N
XLogP3.48
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.75
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
CID 59079719
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CID 852148
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
(2E)-2-[4,5-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]propanoic acid
CID 177413041
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
2-[(8R,10S)-8-methyl-9-(4-methylphenyl)sulfonyl-1,5-dithia-9-azaspiro[5.5]undecan-10-yl]acetaldehyde
CID 51051105
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
N-[4-[[(2R)-2-(4-methylphenyl)-1,3-thiazolidin-3-yl]sulfonyl]phenyl]acetamide
CID 1084396
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
(8S)-N-[(E)-(2-bromophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 127032946
(8S)-N-[(E)-(2-chlorophenyl)methylideneamino]-7-(4-methylphenyl)sulfonyl-1,4-dithia-7-azaspiro[4.4]nonane-8-carboxamide
CID 127033306

Frequently Asked Questions

What is the IUPAC name of 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone?
The IUPAC name of 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone (CID 59079718) is 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone.
What is the SMILES notation for 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone?
The canonical SMILES for 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone is CC(=O)C1N(S(=O)(=O)c2ccc(C)cc2)CC2(CN1S(=O)(=O)c1ccc(C)cc1)SCCCS2.
What is the InChIKey of 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone?
The InChIKey is XZHNYEMKCUSWFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5S4/c1-17-5-9-20(10-6-17)33(27,28)24-15-23(31-13-4-14-32-23)16-25(22(24)19(3)26)34(29,30)21-11-7-18(2)8-12-21/h5-12,22H,4,13-16H2,1-3H3.
What are the key properties of 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone?
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone has a molecular weight of 540.75 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone is sourced from PubChem (CID 59079718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).