4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide

C21H25N3O6S — CID 87624462

IUPAC4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide
SMILESCCN1c2cc(C(=O)NCc3ccc(OC)cc3)ccc2S(=O)(=O)C(C(=O)NO)C1C
InChIInChI=1S/C21H25N3O6S/c1-4-24-13(2)19(21(26)23-27)31(28,29)18-10-7-15(11-17(18)24)20(25)22-12-14-5-8-16(30-3)9-6-14/h5-11,13,19,27H,4,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRCBVVMHEBDYTMN-UHFFFAOYSA-N
MW447.51 g/mol
LogP1.50
Rot. Bonds6

About 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide

4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide (PubChem CID 87624462) has the molecular formula C21H25N3O6S and a molecular weight of 447.51 g/mol. Its IUPAC name is 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide.

Molecular Properties

Compound Name4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide
PubChem CID87624462
Molecular FormulaC21H25N3O6S
Molecular Weight447.51 g/mol
Exact Mass447.15
IUPAC Name4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide
SMILESCCN1c2cc(C(=O)NCc3ccc(OC)cc3)ccc2S(=O)(=O)C(C(=O)NO)C1C
InChIInChI=1S/C21H25N3O6S/c1-4-24-13(2)19(21(26)23-27)31(28,29)18-10-7-15(11-17(18)24)20(25)22-12-14-5-8-16(30-3)9-6-14/h5-11,13,19,27H,4,12H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyRCBVVMHEBDYTMN-UHFFFAOYSA-N
XLogP1.50
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

6-ethyl-N-[(4-methoxyphenyl)methyl]-5,5-dioxobenzo[c][1,2]benzothiazine-9-carboxamide
CID 50814614
N-[(4-methoxyphenyl)methyl]-2,4-dimethyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 110683173
N-[(4-methoxyphenyl)methyl]naphthalene-2-carboxamide
CID 883831
N-[(4-bromophenyl)methyl]-4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
CID 11540529
3,4-dichloro-N-[(4-methoxyphenyl)methyl]benzamide
CID 789214
4-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 92876128
4-ethyl-2-[2-(hydroxyamino)-2-oxoethyl]-N-[(4-nitrophenyl)methyl]-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-6-carboxamide
CID 11561714
3-N-butan-2-yl-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 109051458
4-ethoxy-3-fluoro-N-[(4-methoxyphenyl)methyl]benzamide
CID 110762214
N-[(4-methoxyphenyl)methyl]-5,5-dioxo-8,9,10,11-tetrahydro-7H-azepino[2,1-c][1,2,4]benzothiadiazine-3-carboxamide
CID 9078898
3-N-[(3-methoxyphenyl)methyl]-1-N-[(4-methoxyphenyl)methyl]benzene-1,3-dicarboxamide
CID 10272573
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-methoxybenzamide
CID 8947686

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide?
The IUPAC name of 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide (CID 87624462) is 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide.
What is the SMILES notation for 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide?
The canonical SMILES for 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide is CCN1c2cc(C(=O)NCc3ccc(OC)cc3)ccc2S(=O)(=O)C(C(=O)NO)C1C.
What is the InChIKey of 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide?
The InChIKey is RCBVVMHEBDYTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O6S/c1-4-24-13(2)19(21(26)23-27)31(28,29)18-10-7-15(11-17(18)24)20(25)22-12-14-5-8-16(30-3)9-6-14/h5-11,13,19,27H,4,12H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide?
4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide has a molecular weight of 447.51 g/mol, XLogP of 1.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-N-hydroxy-6-N-[(4-methoxyphenyl)methyl]-3-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-2,6-dicarboxamide is sourced from PubChem (CID 87624462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).