1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one

C21H16ClNO3S — CID 102576277

IUPAC1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESO=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO3S/c22-17-12-10-16(11-13-17)21-20(24)18-8-4-5-9-19(18)23(27(21,25)26)14-15-6-2-1-3-7-15/h1-13,21H,14H2
InChIKeyNVVCXPBBDSMDCT-UHFFFAOYSA-N
MW397.88 g/mol
LogP4.61
Rot. Bonds3

About 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one

1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one (PubChem CID 102576277) has the molecular formula C21H16ClNO3S and a molecular weight of 397.88 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one
PubChem CID102576277
Molecular FormulaC21H16ClNO3S
Molecular Weight397.88 g/mol
Exact Mass397.05
IUPAC Name1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one
SMILESO=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1c1ccc(Cl)cc1
InChIInChI=1S/C21H16ClNO3S/c22-17-12-10-16(11-13-17)21-20(24)18-8-4-5-9-19(18)23(27(21,25)26)14-15-6-2-1-3-7-15/h1-13,21H,14H2
InChIKeyNVVCXPBBDSMDCT-UHFFFAOYSA-N
XLogP4.61
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.88
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one (CID 102576277) is 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one is O=C1c2ccccc2N(Cc2ccccc2)S(=O)(=O)C1c1ccc(Cl)cc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one?
The InChIKey is NVVCXPBBDSMDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClNO3S/c22-17-12-10-16(11-13-17)21-20(24)18-8-4-5-9-19(18)23(27(21,25)26)14-15-6-2-1-3-7-15/h1-13,21H,14H2.
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one?
1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one has a molecular weight of 397.88 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-2,2-dioxo-2λ6,1-benzothiazin-4-one is sourced from PubChem (CID 102576277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).