(4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate

C16H22N2O5S — CID 78459652

IUPAC(4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)11-6-8-12(9-7-11)23-24(21,22)13-10-17(4)15(20)18(5)14(13)19/h6-9,13H,10H2,1-5H3
InChIKeyZMXBFWQHRNZYCI-UHFFFAOYSA-N
MW354.43 g/mol
LogP1.59
Rot. Bonds3

About (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate

(4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (PubChem CID 78459652) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
PubChem CID78459652
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate
SMILESCN1CC(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O
InChIInChI=1S/C16H22N2O5S/c1-16(2,3)11-6-8-12(9-7-11)23-24(21,22)13-10-17(4)15(20)18(5)14(13)19/h6-9,13H,10H2,1-5H3
InChIKeyZMXBFWQHRNZYCI-UHFFFAOYSA-N
XLogP1.59
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The IUPAC name of (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate (CID 78459652) is (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate.
What is the SMILES notation for (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The canonical SMILES for (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is CN1CC(S(=O)(=O)Oc2ccc(C(C)(C)C)cc2)C(=O)N(C)C1=O.
What is the InChIKey of (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
The InChIKey is ZMXBFWQHRNZYCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-16(2,3)11-6-8-12(9-7-11)23-24(21,22)13-10-17(4)15(20)18(5)14(13)19/h6-9,13H,10H2,1-5H3.
What are the key properties of (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate?
(4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate has a molecular weight of 354.43 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 1,3-dimethyl-2,4-dioxo-1,3-diazinane-5-sulfonate is sourced from PubChem (CID 78459652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).