4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide

C19H25NO3S — CID 134955234

IUPAC4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide
SMILES[2H]C([2H])([2H])C(=C=CCN(CC1(C)CC(=O)C1)S(=O)(=O)c1ccc(C)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C19H25NO3S/c1-15(2)6-5-11-20(14-19(4)12-17(21)13-19)24(22,23)18-9-7-16(3)8-10-18/h5,7-10H,11-14H2,1-4H3/i1D3,2D3
InChIKeyGESSZNRVQIQZMI-WFGJKAKNSA-N
MW353.52 g/mol
LogP3.48
Rot. Bonds8

About 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide

4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide (PubChem CID 134955234) has the molecular formula C19H25NO3S and a molecular weight of 353.52 g/mol. Its IUPAC name is 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide
PubChem CID134955234
Molecular FormulaC19H25NO3S
Molecular Weight353.52 g/mol
Exact Mass353.19
IUPAC Name4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide
SMILES[2H]C([2H])([2H])C(=C=CCN(CC1(C)CC(=O)C1)S(=O)(=O)c1ccc(C)cc1)C([2H])([2H])[2H]
InChIInChI=1S/C19H25NO3S/c1-15(2)6-5-11-20(14-19(4)12-17(21)13-19)24(22,23)18-9-7-16(3)8-10-18/h5,7-10H,11-14H2,1-4H3/i1D3,2D3
InChIKeyGESSZNRVQIQZMI-WFGJKAKNSA-N
XLogP3.48
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-(3-methyl-2-methylidenebutyl)-N-[(1-methyl-3-oxocyclobutyl)methyl]benzenesulfonamide
CID 74627750
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(E)-3-phenylprop-2-enyl]benzenesulfonamide
CID 46188827
4-methyl-N-[(2E)-4-methylpenta-2,4-dienyl]-N-(4-methylpenta-2,3-dienyl)benzenesulfonamide
CID 11681501
4-methyl-N-(4-methylpenta-2,3-dienyl)-N-[(2Z)-penta-2,4-dienyl]benzenesulfonamide
CID 102417724
4-methyl-N,N-bis(sulfanylmethyl)benzenesulfonamide
CID 122393288
N-(2-hydroxyethyl)-4-methyl-N-[(2-methyloxiran-2-yl)methyl]benzenesulfonamide
CID 135262751
N-(4-hydroxybut-2-ynyl)-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 11011363
[1,1,2,2-tetradeuterio-2-[(4-methylphenyl)sulfonyl-[1,1,2,2-tetradeuterio-2-(4-methylphenyl)sulfonyloxyethyl]amino]ethyl] 4-methylbenzenesulfonate
CID 10840905
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
4-methyl-N-[(E)-pent-2-en-4-ynyl]-N-prop-2-enylbenzenesulfonamide
CID 102262070
4-methyl-N-(3-oxobutyl)-N-prop-2-enylbenzenesulfonamide
CID 102089023
N-but-2-ynyl-N-(3-cyclohexylideneprop-2-enyl)-4-methylbenzenesulfonamide
CID 134867106

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide (CID 134955234) is 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide is [2H]C([2H])([2H])C(=C=CCN(CC1(C)CC(=O)C1)S(=O)(=O)c1ccc(C)cc1)C([2H])([2H])[2H].
What is the InChIKey of 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide?
The InChIKey is GESSZNRVQIQZMI-WFGJKAKNSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-15(2)6-5-11-20(14-19(4)12-17(21)13-19)24(22,23)18-9-7-16(3)8-10-18/h5,7-10H,11-14H2,1-4H3/i1D3,2D3.
What are the key properties of 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide?
4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide has a molecular weight of 353.52 g/mol, XLogP of 3.48, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1-methyl-3-oxocyclobutyl)methyl]-N-[5,5,5-trideuterio-4-(trideuteriomethyl)penta-2,3-dienyl]benzenesulfonamide is sourced from PubChem (CID 134955234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).