[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone

C20H19F2N3O4S — CID 53151575

IUPAC[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
SMILESCc1ccc2c(c1)N(Cc1cc(F)cc(F)c1)N=C(C(=O)N1CCOCC1)S2(=O)=O
InChIInChI=1S/C20H19F2N3O4S/c1-13-2-3-18-17(8-13)25(12-14-9-15(21)11-16(22)10-14)23-19(30(18,27)28)20(26)24-4-6-29-7-5-24/h2-3,8-11H,4-7,12H2,1H3
InChIKeyANXXCPMMKOYVDS-UHFFFAOYSA-N
MW435.45 g/mol
LogP2.24
Rot. Bonds3

About [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone

[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone (PubChem CID 53151575) has the molecular formula C20H19F2N3O4S and a molecular weight of 435.45 g/mol. Its IUPAC name is [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
PubChem CID53151575
Molecular FormulaC20H19F2N3O4S
Molecular Weight435.45 g/mol
Exact Mass435.11
IUPAC Name[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
SMILESCc1ccc2c(c1)N(Cc1cc(F)cc(F)c1)N=C(C(=O)N1CCOCC1)S2(=O)=O
InChIInChI=1S/C20H19F2N3O4S/c1-13-2-3-18-17(8-13)25(12-14-9-15(21)11-16(22)10-14)23-19(30(18,27)28)20(26)24-4-6-29-7-5-24/h2-3,8-11H,4-7,12H2,1H3
InChIKeyANXXCPMMKOYVDS-UHFFFAOYSA-N
XLogP2.24
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.45
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone with MolForge

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Launch Full Analysis

Related Compounds

ethyl (2R)-2-[7-methyl-3-(morpholine-4-carbonyl)-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098106
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
(4,4-dioxo-1-propan-2-yl-4λ6,1,2-benzothiadiazin-3-yl)-morpholin-4-ylmethanone
CID 51364559
ethyl (2R)-2-[3-(azepane-1-carbonyl)-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098102
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
CID 53151438
ethane;(2-fluoro-5-methylphenyl)-morpholin-4-ylmethanone
CID 145081702
[4-(3,5-difluorophenyl)-1,1-dioxo-1λ6,4-benzothiazin-2-yl]-morpholin-4-ylmethanone
CID 53125597
[3-methyl-5-(piperazin-1-ylmethyl)phenyl]-morpholin-4-ylmethanone
CID 174835880
ethane;(6-methylnaphthalen-2-yl)-morpholin-4-ylmethanone
CID 143890558
ethane;(4-methylphenyl)-morpholin-4-ylmethanone;propane
CID 176553137
[1-[(4-methylphenyl)methyl]indazol-6-yl]-morpholin-4-ylmethanone
CID 53012811
[5-chloro-6-[(4-methylphenyl)methylamino]-3-pyridinyl]-morpholin-4-ylmethanone
CID 75417189

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone (CID 53151575) is [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone is Cc1ccc2c(c1)N(Cc1cc(F)cc(F)c1)N=C(C(=O)N1CCOCC1)S2(=O)=O.
What is the InChIKey of [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone?
The InChIKey is ANXXCPMMKOYVDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4S/c1-13-2-3-18-17(8-13)25(12-14-9-15(21)11-16(22)10-14)23-19(30(18,27)28)20(26)24-4-6-29-7-5-24/h2-3,8-11H,4-7,12H2,1H3.
What are the key properties of [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone?
[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone has a molecular weight of 435.45 g/mol, XLogP of 2.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 53151575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).