7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

C17H14BrN3O5S — CID 54705457

IUPAC7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccccc2C(N)=O)=C(O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C17H14BrN3O5S/c1-21-14(17(24)20-12-5-3-2-4-10(12)16(19)23)15(22)11-7-6-9(18)8-13(11)27(21,25)26/h2-8,22H,1H3,(H2,19,23)(H,20,24)
InChIKeyVXYWPERYMFEGPF-UHFFFAOYSA-N
MW452.29 g/mol
LogP2.05
Rot. Bonds3

About 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide

7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54705457) has the molecular formula C17H14BrN3O5S and a molecular weight of 452.29 g/mol. Its IUPAC name is 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound Name7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54705457
Molecular FormulaC17H14BrN3O5S
Molecular Weight452.29 g/mol
Exact Mass450.98
IUPAC Name7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
SMILESCN1C(C(=O)Nc2ccccc2C(N)=O)=C(O)c2ccc(Br)cc2S1(=O)=O
InChIInChI=1S/C17H14BrN3O5S/c1-21-14(17(24)20-12-5-3-2-4-10(12)16(19)23)15(22)11-7-6-9(18)8-13(11)27(21,25)26/h2-8,22H,1H3,(H2,19,23)(H,20,24)
InChIKeyVXYWPERYMFEGPF-UHFFFAOYSA-N
XLogP2.05
TPSA129.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.29
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(2-carbamoylphenyl)-2-methylbenzamide
CID 65311671
N-(3-chlorophenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 141335052
4-hydroxy-2-methyl-N-(1-methylpyridin-1-ium-2-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54715406
4-hydroxy-2-methyl-1,1-dioxo-N-pyridin-2-yl-1λ6,2-benzothiazine-3-carboxamide;hydrate
CID 54705052
4-hydroxy-2-methyl-N-(6-methyl-4-oxochromen-3-yl)-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 154171358
2,5-dibromo-N-(2-carbamothioylphenyl)benzamide
CID 114369521
6-bromo-4-chloro-N,2-dimethyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 46870561
N-(4,5-dimethyl-1,3-thiazol-2-yl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide
CID 54679479
N-(2-carbamoylphenyl)-1-methylpyrrole-3-carboxamide
CID 110762752
2-[(4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carbonyl)amino]-1,3-thiazole-5-carboxylic acid
CID 131708840
N-(2-carbamoylphenyl)-1-methylpyrazole-4-carboxamide
CID 47011305
5-bromo-N-(2-carbamothioylphenyl)-2-chlorobenzamide
CID 43378988

Frequently Asked Questions

What is the IUPAC name of 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide (CID 54705457) is 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is CN1C(C(=O)Nc2ccccc2C(N)=O)=C(O)c2ccc(Br)cc2S1(=O)=O.
What is the InChIKey of 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is VXYWPERYMFEGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O5S/c1-21-14(17(24)20-12-5-3-2-4-10(12)16(19)23)15(22)11-7-6-9(18)8-13(11)27(21,25)26/h2-8,22H,1H3,(H2,19,23)(H,20,24).
What are the key properties of 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide?
7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 452.29 g/mol, XLogP of 2.05, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-N-(2-carbamoylphenyl)-4-hydroxy-2-methyl-1,1-dioxo-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54705457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).