N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide

C21H27N3O6S2 — CID 59079719

IUPACN-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(C)cc3)C2C(=O)NO)cc1
InChIInChI=1S/C21H27N3O6S2/c1-15-5-9-17(10-6-15)31(27,28)23-13-21(3,4)14-24(20(23)19(25)22-26)32(29,30)18-11-7-16(2)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
InChIKeyBJNCGBZEAUCHCG-UHFFFAOYSA-N
MW481.60 g/mol
LogP1.86
Rot. Bonds5

About N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide

N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide (PubChem CID 59079719) has the molecular formula C21H27N3O6S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide.

Molecular Properties

Compound NameN-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
PubChem CID59079719
Molecular FormulaC21H27N3O6S2
Molecular Weight481.60 g/mol
Exact Mass481.13
IUPAC NameN-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(C)cc3)C2C(=O)NO)cc1
InChIInChI=1S/C21H27N3O6S2/c1-15-5-9-17(10-6-15)31(27,28)23-13-21(3,4)14-24(20(23)19(25)22-26)32(29,30)18-11-7-16(2)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25)
InChIKeyBJNCGBZEAUCHCG-UHFFFAOYSA-N
XLogP1.86
TPSA124.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
2,2-dimethylpropane-1,3-diamine;N-hydroxy-1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxamide;4-methoxy-N-[3-[(4-methoxyphenyl)sulfonylamino]-2,2-dimethylpropyl]benzenesulfonamide;methyl 1,3-bis[(4-methoxyphenyl)sulfonyl]-5,5-dimethyl-1,3-diazinane-2-carboxylate
CID 158381317
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
2-(fluoromethyl)-5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 134964505
1-[8,10-bis-(4-methylphenyl)sulfonyl-1,5-dithia-8,10-diazaspiro[5.5]undecan-9-yl]ethanone
CID 59079718
4,4-dimethyl-2-[(4-methylphenyl)sulfanylmethyl]-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102531055
5,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-3-ol
CID 52950936
2-(4-chlorophenyl)-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 122375223
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
methyl 4,4-difluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 67231647
1-[2-methyl-1-(4-methylphenyl)sulfonylaziridin-2-yl]ethanone
CID 134896821
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate
CID 135032556

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide?
The IUPAC name of N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide (CID 59079719) is N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide.
What is the SMILES notation for N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide?
The canonical SMILES for N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide is Cc1ccc(S(=O)(=O)N2CC(C)(C)CN(S(=O)(=O)c3ccc(C)cc3)C2C(=O)NO)cc1.
What is the InChIKey of N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide?
The InChIKey is BJNCGBZEAUCHCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S2/c1-15-5-9-17(10-6-15)31(27,28)23-13-21(3,4)14-24(20(23)19(25)22-26)32(29,30)18-11-7-16(2)8-12-18/h5-12,20,26H,13-14H2,1-4H3,(H,22,25).
What are the key properties of N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide?
N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide has a molecular weight of 481.60 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-5,5-dimethyl-1,3-bis-(4-methylphenyl)sulfonyl-1,3-diazinane-2-carboxamide is sourced from PubChem (CID 59079719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).