N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

C18H18N2O6S — CID 126645943

IUPACN-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1Oc2ccc(C(=O)NO)cc2N(Cc2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C18H18N2O6S/c1-11-18(22)20(10-12-3-6-14(7-4-12)27(2,24)25)15-9-13(17(21)19-23)5-8-16(15)26-11/h3-9,11,23H,10H2,1-2H3,(H,19,21)
InChIKeyJGCSXCNTRZIAEI-UHFFFAOYSA-N
MW390.42 g/mol
LogP1.52
Rot. Bonds4

About N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide

N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (PubChem CID 126645943) has the molecular formula C18H18N2O6S and a molecular weight of 390.42 g/mol. Its IUPAC name is N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound NameN-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
PubChem CID126645943
Molecular FormulaC18H18N2O6S
Molecular Weight390.42 g/mol
Exact Mass390.09
IUPAC NameN-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
SMILESCC1Oc2ccc(C(=O)NO)cc2N(Cc2ccc(S(C)(=O)=O)cc2)C1=O
InChIInChI=1S/C18H18N2O6S/c1-11-18(22)20(10-12-3-6-14(7-4-12)27(2,24)25)15-9-13(17(21)19-23)5-8-16(15)26-11/h3-9,11,23H,10H2,1-2H3,(H,19,21)
InChIKeyJGCSXCNTRZIAEI-UHFFFAOYSA-N
XLogP1.52
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 51.52
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

N-hydroxy-2-methyl-4-[(4-methylsulfanylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-carboxamide
CID 145271115
4-benzyl-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057901
4-[(4-methoxyphenyl)methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 126645265
2-benzyl-N-hydroxy-4-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645868
6-chloro-4-[(4-chlorophenyl)methyl]-2-methyl-1,4-benzoxazin-3-one
CID 23411018
(2R)-4-[(4-fluorophenyl)methyl]-2,6-dimethyl-1,4-benzoxazin-3-one
CID 1431564
4-[(4-tert-butylphenyl)methyl]-6-chloro-2-methyl-1,4-benzoxazin-3-one
CID 23411148
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
4-[[4-(bromomethyl)phenyl]methyl]-2-methyl-3-oxo-1,4-benzoxazine-6-carbaldehyde
CID 18452316
methyl 3-[(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]benzoate
CID 23411196
4-[(3-chlorophenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645562
4-(methoxymethyl)-2-methyl-3-oxo-1,4-benzoxazine-6-carboxylic acid
CID 82057912

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The IUPAC name of N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide (CID 126645943) is N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is CC1Oc2ccc(C(=O)NO)cc2N(Cc2ccc(S(C)(=O)=O)cc2)C1=O.
What is the InChIKey of N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
The InChIKey is JGCSXCNTRZIAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O6S/c1-11-18(22)20(10-12-3-6-14(7-4-12)27(2,24)25)15-9-13(17(21)19-23)5-8-16(15)26-11/h3-9,11,23H,10H2,1-2H3,(H,19,21).
What are the key properties of N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide?
N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-2-methyl-4-[(4-methylsulfonylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 126645943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).