(3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide

C22H28N2O4S — CID 11441438

IUPAC(3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyQAIMUZSIIGFZOG-HXUWFJFHSA-N
MW416.54 g/mol
LogP3.45
Rot. Bonds4

About (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide

(3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide (PubChem CID 11441438) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide.

Molecular Properties

Compound Name(3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide
PubChem CID11441438
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name(3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide
SMILESCC(C)(C)c1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1
InChIInChI=1S/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1
InChIKeyQAIMUZSIIGFZOG-HXUWFJFHSA-N
XLogP3.45
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide?
The IUPAC name of (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide (CID 11441438) is (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide.
What is the SMILES notation for (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide?
The canonical SMILES for (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide is CC(C)(C)c1ccc(-c2ccc(CN3[C@@H](C(=O)NO)CCCS3(=O)=O)cc2)cc1.
What is the InChIKey of (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide?
The InChIKey is QAIMUZSIIGFZOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-22(2,3)19-12-10-18(11-13-19)17-8-6-16(7-9-17)15-24-20(21(25)23-26)5-4-14-29(24,27)28/h6-13,20,26H,4-5,14-15H2,1-3H3,(H,23,25)/t20-/m1/s1.
What are the key properties of (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide?
(3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide has a molecular weight of 416.54 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[[4-(4-tert-butylphenyl)phenyl]methyl]-N-hydroxy-1,1-dioxothiazinane-3-carboxamide is sourced from PubChem (CID 11441438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).