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

C22H15N3O4S — CID 54728412

IUPACN-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C22H15N3O4S/c23-13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)24-22(27)20-21(26)18-3-1-2-4-19(18)30(28,29)25-20/h1-12,25-26H,(H,24,27)
InChIKeyXEASMFSJDVNMPO-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.38
Rot. Bonds3

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

N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54728412) has the molecular formula C22H15N3O4S and a molecular weight of 417.45 g/mol. Its IUPAC name is N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54728412
Molecular FormulaC22H15N3O4S
Molecular Weight417.45 g/mol
Exact Mass417.08
IUPAC NameN-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESN#Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1
InChIInChI=1S/C22H15N3O4S/c23-13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)24-22(27)20-21(26)18-3-1-2-4-19(18)30(28,29)25-20/h1-12,25-26H,(H,24,27)
InChIKeyXEASMFSJDVNMPO-UHFFFAOYSA-N
XLogP3.38
TPSA119.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (CID 54728412) is N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is N#Cc1ccc(-c2ccc(NC(=O)C3=C(O)c4ccccc4S(=O)(=O)N3)cc2)cc1.
What is the InChIKey of N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is XEASMFSJDVNMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N3O4S/c23-13-14-5-7-15(8-6-14)16-9-11-17(12-10-16)24-22(27)20-21(26)18-3-1-2-4-19(18)30(28,29)25-20/h1-12,25-26H,(H,24,27).
What are the key properties of N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 417.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-cyanophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54728412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).