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

C21H15ClN2O4S — CID 54728411

IUPACN-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIInChI=1S/C21H15ClN2O4S/c22-15-5-3-4-14(12-15)13-8-10-16(11-9-13)23-21(26)19-20(25)17-6-1-2-7-18(17)29(27,28)24-19/h1-12,24-25H,(H,23,26)
InChIKeyXDNBAFMOGNLWMC-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.16
Rot. Bonds3

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

N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (PubChem CID 54728411) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
PubChem CID54728411
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC NameN-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
SMILESO=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1
InChIInChI=1S/C21H15ClN2O4S/c22-15-5-3-4-14(12-15)13-8-10-16(11-9-13)23-21(26)19-20(25)17-6-1-2-7-18(17)29(27,28)24-19/h1-12,24-25H,(H,23,26)
InChIKeyXDNBAFMOGNLWMC-UHFFFAOYSA-N
XLogP4.16
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The IUPAC name of N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide (CID 54728411) is N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide.
What is the SMILES notation for N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The canonical SMILES for N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is O=C(Nc1ccc(-c2cccc(Cl)c2)cc1)C1=C(O)c2ccccc2S(=O)(=O)N1.
What is the InChIKey of N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
The InChIKey is XDNBAFMOGNLWMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c22-15-5-3-4-14(12-15)13-8-10-16(11-9-13)23-21(26)19-20(25)17-6-1-2-7-18(17)29(27,28)24-19/h1-12,24-25H,(H,23,26).
What are the key properties of N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide?
N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide has a molecular weight of 426.88 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chlorophenyl)phenyl]-4-hydroxy-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide is sourced from PubChem (CID 54728411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).