1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one

C17H17ClN2O3S — CID 506499

IUPAC1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C17H17ClN2O3S/c1-12(2)20-17(21)15-5-3-4-6-16(15)19(24(20,22)23)11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3
InChIKeyCFUSEGFJDBPZTR-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.46
Rot. Bonds3

About 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one

1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one (PubChem CID 506499) has the molecular formula C17H17ClN2O3S and a molecular weight of 364.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
PubChem CID506499
Molecular FormulaC17H17ClN2O3S
Molecular Weight364.85 g/mol
Exact Mass364.06
IUPAC Name1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one
SMILESCC(C)N1C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O
InChIInChI=1S/C17H17ClN2O3S/c1-12(2)20-17(21)15-5-3-4-6-16(15)19(24(20,22)23)11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3
InChIKeyCFUSEGFJDBPZTR-UHFFFAOYSA-N
XLogP3.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one (CID 506499) is 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one is CC(C)N1C(=O)c2ccccc2N(Cc2ccc(Cl)cc2)S1(=O)=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
The InChIKey is CFUSEGFJDBPZTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3S/c1-12(2)20-17(21)15-5-3-4-6-16(15)19(24(20,22)23)11-13-7-9-14(18)10-8-13/h3-10,12H,11H2,1-2H3.
What are the key properties of 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one?
1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one has a molecular weight of 364.85 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-2,2-dioxo-3-propan-2-yl-2lambda6,1,3-benzothiadiazin-4-one is sourced from PubChem (CID 506499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).