4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide

C20H22N4O7S — CID 11561714

IUPAC4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
SMILESCCN1CC(CC(=O)NO)S(=O)(=O)c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C20H22N4O7S/c1-2-23-12-16(10-19(25)22-27)32(30,31)18-8-5-14(9-17(18)23)20(26)21-11-13-3-6-15(7-4-13)24(28)29/h3-9,16,27H,2,10-12H2,1H3,(H,21,26)(H,22,25)
InChIKeyVAOZWEWQKRNVIB-UHFFFAOYSA-N
MW462.48 g/mol
LogP1.40
Rot. Bonds7

About 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide

4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide (PubChem CID 11561714) has the molecular formula C20H22N4O7S and a molecular weight of 462.48 g/mol. Its IUPAC name is 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
PubChem CID11561714
Molecular FormulaC20H22N4O7S
Molecular Weight462.48 g/mol
Exact Mass462.12
IUPAC Name4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
SMILESCCN1CC(CC(=O)NO)S(=O)(=O)c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C20H22N4O7S/c1-2-23-12-16(10-19(25)22-27)32(30,31)18-8-5-14(9-17(18)23)20(26)21-11-13-3-6-15(7-4-13)24(28)29/h3-9,16,27H,2,10-12H2,1H3,(H,21,26)(H,22,25)
InChIKeyVAOZWEWQKRNVIB-UHFFFAOYSA-N
XLogP1.40
TPSA158.95 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
CID 11540529
N-[(4-ethylphenyl)methyl]-4-nitrobenzamide
CID 71822483
3,5-dibromo-N-[(4-nitrophenyl)methyl]benzamide
CID 107980090
4-acetamido-N-[(4-nitrophenyl)methyl]benzamide
CID 60535872
4-amino-3-fluoro-N-[(4-nitrophenyl)methyl]benzamide
CID 63188689
N-[(4-fluorophenyl)methyl]-4-nitrobenzamide
CID 1101313
4-nitro-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 32627467
N-[(4-methoxyphenyl)methyl]-4-methyl-2-[(4-nitrophenyl)methyl]-1,1,3-trioxo-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 10185868
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802
N-[(4-nitrophenyl)methyl]-9-oxofluorene-2-carboxamide
CID 55900128
N-[(4-nitrophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 47063560
N-[(4-nitrophenyl)methyl]-4-sulfamoylbenzamide
CID 10314877

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
The IUPAC name of 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide (CID 11561714) is 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
The canonical SMILES for 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide is CCN1CC(CC(=O)NO)S(=O)(=O)c2ccc(C(=O)NCc3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
The InChIKey is VAOZWEWQKRNVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O7S/c1-2-23-12-16(10-19(25)22-27)32(30,31)18-8-5-14(9-17(18)23)20(26)21-11-13-3-6-15(7-4-13)24(28)29/h3-9,16,27H,2,10-12H2,1H3,(H,21,26)(H,22,25).
What are the key properties of 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide?
4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide has a molecular weight of 462.48 g/mol, XLogP of 1.40, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 11561714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).