N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

C23H20N2O4S — CID 54728429

IUPACN-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1C
InChIInChI=1S/C23H20N2O4S/c1-14-7-8-17(13-15(14)2)16-9-11-18(12-10-16)24-23(27)21-22(26)19-5-3-4-6-20(19)30(28,29)25-21/h3-13,25-26H,1-2H3,(H,24,27)
InChIKeyATLCLKVCFGVILG-UHFFFAOYSA-N
MW420.49 g/mol
LogP4.13
Rot. Bonds3

About N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54728429) has the molecular formula C23H20N2O4S and a molecular weight of 420.49 g/mol. Its IUPAC name is N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54728429
Molecular FormulaC23H20N2O4S
Molecular Weight420.49 g/mol
Exact Mass420.11
IUPAC NameN-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESCc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1C
InChIInChI=1S/C23H20N2O4S/c1-14-7-8-17(13-15(14)2)16-9-11-18(12-10-16)24-23(27)21-22(26)19-5-3-4-6-20(19)30(28,29)25-21/h3-13,25-26H,1-2H3,(H,24,27)
InChIKeyATLCLKVCFGVILG-UHFFFAOYSA-N
XLogP4.13
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (CID 54728429) is N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1C.
What is the InChIKey of N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is ATLCLKVCFGVILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4S/c1-14-7-8-17(13-15(14)2)16-9-11-18(12-10-16)24-23(27)21-22(26)19-5-3-4-6-20(19)30(28,29)25-21/h3-13,25-26H,1-2H3,(H,24,27).
What are the key properties of N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 420.49 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,4-dimethylphenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54728429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).