7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one

C19H19ClN4O3S — CID 167948445

IUPAC7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
SMILESCC(C)C1C(=O)Nc2cc(Cl)ccc2N1CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H19ClN4O3S/c1-11(2)18-19(25)22-14-9-12(20)7-8-15(14)24(18)10-17-21-13-5-3-4-6-16(13)28(26,27)23-17/h3-9,11,18H,10H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyZHUBNKWIQJYIEE-UHFFFAOYSA-N
MW418.91 g/mol
LogP3.34
Rot. Bonds3

About 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one

7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one (PubChem CID 167948445) has the molecular formula C19H19ClN4O3S and a molecular weight of 418.91 g/mol. Its IUPAC name is 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one.

Molecular Properties

Compound Name7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
PubChem CID167948445
Molecular FormulaC19H19ClN4O3S
Molecular Weight418.91 g/mol
Exact Mass418.09
IUPAC Name7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one
SMILESCC(C)C1C(=O)Nc2cc(Cl)ccc2N1CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C19H19ClN4O3S/c1-11(2)18-19(25)22-14-9-12(20)7-8-15(14)24(18)10-17-21-13-5-3-4-6-16(13)28(26,27)23-17/h3-9,11,18H,10H2,1-2H3,(H,21,23)(H,22,25)
InChIKeyZHUBNKWIQJYIEE-UHFFFAOYSA-N
XLogP3.34
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.91
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
The IUPAC name of 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one (CID 167948445) is 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one.
What is the SMILES notation for 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
The canonical SMILES for 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one is CC(C)C1C(=O)Nc2cc(Cl)ccc2N1CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
The InChIKey is ZHUBNKWIQJYIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O3S/c1-11(2)18-19(25)22-14-9-12(20)7-8-15(14)24(18)10-17-21-13-5-3-4-6-16(13)28(26,27)23-17/h3-9,11,18H,10H2,1-2H3,(H,21,23)(H,22,25).
What are the key properties of 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one?
7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one has a molecular weight of 418.91 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]-3-propan-2-yl-1,3-dihydroquinoxalin-2-one is sourced from PubChem (CID 167948445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).