2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one

C18H19ClN2O4S — CID 19872525

IUPAC2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)Oc1ccc2c(c1)N(C)C(=O)N(Cc1ccc(Cl)cc1)S2(=O)=O
InChIInChI=1S/C18H19ClN2O4S/c1-12(2)25-15-8-9-17-16(10-15)20(3)18(22)21(26(17,23)24)11-13-4-6-14(19)7-5-13/h4-10,12H,11H2,1-3H3
InChIKeyUOTPPRMCTHWDFS-UHFFFAOYSA-N
MW394.88 g/mol
LogP3.89
Rot. Bonds4

About 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one

2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19872525) has the molecular formula C18H19ClN2O4S and a molecular weight of 394.88 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19872525
Molecular FormulaC18H19ClN2O4S
Molecular Weight394.88 g/mol
Exact Mass394.08
IUPAC Name2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one
SMILESCC(C)Oc1ccc2c(c1)N(C)C(=O)N(Cc1ccc(Cl)cc1)S2(=O)=O
InChIInChI=1S/C18H19ClN2O4S/c1-12(2)25-15-8-9-17-16(10-15)20(3)18(22)21(26(17,23)24)11-13-4-6-14(19)7-5-13/h4-10,12H,11H2,1-3H3
InChIKeyUOTPPRMCTHWDFS-UHFFFAOYSA-N
XLogP3.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one (CID 19872525) is 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one is CC(C)Oc1ccc2c(c1)N(C)C(=O)N(Cc1ccc(Cl)cc1)S2(=O)=O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is UOTPPRMCTHWDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4S/c1-12(2)25-15-8-9-17-16(10-15)20(3)18(22)21(26(17,23)24)11-13-4-6-14(19)7-5-13/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one?
2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 394.88 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-4-methyl-1,1-dioxo-6-propan-2-yloxy-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19872525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).