[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone

C20H21N3O4S — CID 53151438

IUPAC[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN2N=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-16-10-8-15(9-11-16)14-23-17-6-2-3-7-18(17)28(25,26)19(21-23)20(24)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyNSRQRCSQBXDVRA-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.42
Rot. Bonds4

About [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone

[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53151438) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID53151438
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(CN2N=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)cc1
InChIInChI=1S/C20H21N3O4S/c1-27-16-10-8-15(9-11-16)14-23-17-6-2-3-7-18(17)28(25,26)19(21-23)20(24)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3
InChIKeyNSRQRCSQBXDVRA-UHFFFAOYSA-N
XLogP2.42
TPSA79.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (2R)-2-[4,4-dioxo-3-(pyrrolidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 95098090
(4,4-dioxo-1-propyl-4λ6,1,2-benzothiadiazin-3-yl)-(4-methylpiperidin-1-yl)methanone
CID 53151462
ethyl 2-[4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]butanoate
CID 51364557
(4-methoxyphenyl)-pyrrolidin-1-yl(111C)methanone
CID 10976580
1-[(4-methoxyphenyl)methyl]-4-methylidene-N-piperidin-1-ylcinnoline-3-carboxamide
CID 155106819
ethyl 2-[7-methyl-4,4-dioxo-3-(piperidine-1-carbonyl)-4λ6,1,2-benzothiadiazin-1-yl]acetate
CID 53151525
azepan-1-yl-[7-methyl-4,4-dioxo-1-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-4λ6,1,2-benzothiadiazin-3-yl]methanone
CID 53151558
[1-(1-benzylpyrazole-4-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25475301
azepan-1-yl-(1-butyl-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl)methanone
CID 53151550
5-(2-hydroxy-3-pyrrolidin-1-ylpropyl)-2-[(4-methoxyphenyl)methyl]-1,1-dioxo-3H-1λ6,2,5-benzothiadiazepin-4-one
CID 10479328
(4,4-dioxo-1-propan-2-yl-4λ6,1,2-benzothiadiazin-3-yl)-morpholin-4-ylmethanone
CID 51364559
[1-[(3,5-difluorophenyl)methyl]-7-methyl-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-morpholin-4-ylmethanone
CID 53151575

Frequently Asked Questions

What is the IUPAC name of [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone (CID 53151438) is [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone is COc1ccc(CN2N=C(C(=O)N3CCCC3)S(=O)(=O)c3ccccc32)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is NSRQRCSQBXDVRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-27-16-10-8-15(9-11-16)14-23-17-6-2-3-7-18(17)28(25,26)19(21-23)20(24)22-12-4-5-13-22/h2-3,6-11H,4-5,12-14H2,1H3.
What are the key properties of [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone?
[1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 399.47 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methyl]-4,4-dioxo-4λ6,1,2-benzothiadiazin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53151438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).