4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide

C21H22N2O7S2 — CID 122488696

IUPAC4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide
SMILESO=CC[C@H](NC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H22N2O7S2/c24-13-10-19(21(26)23-11-14-31(27,28)15-12-23)22-20(25)16-6-8-18(9-7-16)32(29,30)17-4-2-1-3-5-17/h1-9,13,19H,10-12,14-15H2,(H,22,25)/t19-/m0/s1
InChIKeyAOYDKMZKFSAJHY-IBGZPJMESA-N
MW478.55 g/mol
LogP0.46
Rot. Bonds7

About 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide

4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide (PubChem CID 122488696) has the molecular formula C21H22N2O7S2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide
PubChem CID122488696
Molecular FormulaC21H22N2O7S2
Molecular Weight478.55 g/mol
Exact Mass478.09
IUPAC Name4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide
SMILESO=CC[C@H](NC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)N1CCS(=O)(=O)CC1
InChIInChI=1S/C21H22N2O7S2/c24-13-10-19(21(26)23-11-14-31(27,28)15-12-23)22-20(25)16-6-8-18(9-7-16)32(29,30)17-4-2-1-3-5-17/h1-9,13,19H,10-12,14-15H2,(H,22,25)/t19-/m0/s1
InChIKeyAOYDKMZKFSAJHY-IBGZPJMESA-N
XLogP0.46
TPSA134.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-(benzenesulfonyl)-N-[(2S)-4-hydroxy-1-oxo-1-piperidin-1-ylbutan-2-yl]benzamide
CID 122488241
2-benzamido-4-oxobutanoic acid
CID 19361902
N-[(2R)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]benzenesulfonamide
CID 95276198
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,5-dioxopentan-2-yl]-4-(triazol-1-yl)benzamide
CID 122488598
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-4-phenoxybenzamide
CID 56533555
N-[4-[tert-butyl(diphenyl)silyl]oxy-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxobutan-2-yl]-4-phenylbenzamide
CID 175165367
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 56533470
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-5-hydroxy-1-oxopentan-2-yl]-1-phenylpyrazole-4-carboxamide
CID 122488593
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-phenylbenzamide
CID 122488448
N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]amino]-1-oxobutan-2-yl]-4-(4-methylsulfonylphenyl)benzamide
CID 122488468
N-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-4-methyl-1-oxopentan-2-yl]-4-methylbenzenesulfonamide
CID 155168701
4-(dimethylsulfamoyl)-N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]benzamide
CID 110351370

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide?
The IUPAC name of 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide (CID 122488696) is 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide is O=CC[C@H](NC(=O)c1ccc(S(=O)(=O)c2ccccc2)cc1)C(=O)N1CCS(=O)(=O)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide?
The InChIKey is AOYDKMZKFSAJHY-IBGZPJMESA-N. The full InChI is InChI=1S/C21H22N2O7S2/c24-13-10-19(21(26)23-11-14-31(27,28)15-12-23)22-20(25)16-6-8-18(9-7-16)32(29,30)17-4-2-1-3-5-17/h1-9,13,19H,10-12,14-15H2,(H,22,25)/t19-/m0/s1.
What are the key properties of 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide?
4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide has a molecular weight of 478.55 g/mol, XLogP of 0.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)-1,4-dioxobutan-2-yl]benzamide is sourced from PubChem (CID 122488696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).