7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one

C19H23ClN6O3S — CID 19023460

IUPAC7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccc(Cl)cc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23ClN6O3S/c20-15-4-5-16-17(14-15)30(28,29)26(19(27)23-16)9-2-1-8-24-10-12-25(13-11-24)18-21-6-3-7-22-18/h3-7,14H,1-2,8-13H2,(H,23,27)
InChIKeyFTOZHGJYEPCVCD-UHFFFAOYSA-N
MW450.95 g/mol
LogP2.27
Rot. Bonds6

About 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one

7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one (PubChem CID 19023460) has the molecular formula C19H23ClN6O3S and a molecular weight of 450.95 g/mol. Its IUPAC name is 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one.

Molecular Properties

Compound Name7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
PubChem CID19023460
Molecular FormulaC19H23ClN6O3S
Molecular Weight450.95 g/mol
Exact Mass450.12
IUPAC Name7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one
SMILESO=C1Nc2ccc(Cl)cc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIInChI=1S/C19H23ClN6O3S/c20-15-4-5-16-17(14-15)30(28,29)26(19(27)23-16)9-2-1-8-24-10-12-25(13-11-24)18-21-6-3-7-22-18/h3-7,14H,1-2,8-13H2,(H,23,27)
InChIKeyFTOZHGJYEPCVCD-UHFFFAOYSA-N
XLogP2.27
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.95
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The IUPAC name of 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one (CID 19023460) is 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one.
What is the SMILES notation for 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The canonical SMILES for 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one is O=C1Nc2ccc(Cl)cc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1.
What is the InChIKey of 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
The InChIKey is FTOZHGJYEPCVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN6O3S/c20-15-4-5-16-17(14-15)30(28,29)26(19(27)23-16)9-2-1-8-24-10-12-25(13-11-24)18-21-6-3-7-22-18/h3-7,14H,1-2,8-13H2,(H,23,27).
What are the key properties of 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one?
7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one has a molecular weight of 450.95 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-4H-1λ6,2,4-benzothiadiazin-3-one is sourced from PubChem (CID 19023460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).