1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

C20H20N4O5S2 — CID 22519985

IUPAC1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C20H20N4O5S2/c1-24-19-15-4-2-3-5-17(15)30(26,27)12-16(19)18(23-24)20(25)22-11-10-13-6-8-14(9-7-13)31(21,28)29/h2-9H,10-12H2,1H3,(H,22,25)(H2,21,28,29)
InChIKeyXMQXIEDTNWVUNW-UHFFFAOYSA-N
MW460.54 g/mol
LogP0.99
Rot. Bonds5

About 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide

1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (PubChem CID 22519985) has the molecular formula C20H20N4O5S2 and a molecular weight of 460.54 g/mol. Its IUPAC name is 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
PubChem CID22519985
Molecular FormulaC20H20N4O5S2
Molecular Weight460.54 g/mol
Exact Mass460.09
IUPAC Name1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
SMILESCn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c1-c1ccccc1S(=O)(=O)C2
InChIInChI=1S/C20H20N4O5S2/c1-24-19-15-4-2-3-5-17(15)30(26,27)12-16(19)18(23-24)20(25)22-11-10-13-6-8-14(9-7-13)31(21,28)29/h2-9H,10-12H2,1H3,(H,22,25)(H2,21,28,29)
InChIKeyXMQXIEDTNWVUNW-UHFFFAOYSA-N
XLogP0.99
TPSA141.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-4-fluorophenyl)-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017730
N-[(1R)-1-[4-(acetylsulfamoyl)phenyl]ethyl]-1-methyl-3-phenylpyrazole-5-carboxamide
CID 138756828
2-[4-[(1R)-1-[(1-methyl-3-phenylpyrazole-5-carbonyl)amino]ethyl]phenyl]sulfonylacetic acid
CID 155526686
1-{1-Methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carbonyl}-4-phenylpiperazine
CID 16017072
N-[(4-Fluorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017074
N-butyl-N-ethyl-1-methyl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017082
N-[(3-Chlorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017163
N-[(2-Chlorophenyl)methyl]-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017169
N-Benzyl-1-methyl-1H,4H-thiochromeno[4,3-C]pyrazole-3-carboxamide
CID 16017202
3-{[4-(2-fluorophenyl)piperazino]carbonyl}-1-methyl-1,4-dihydro-5H-5lambda~6~-thiochromeno[4,3-c]pyrazole-5,5-dione
CID 16017736
1-methyl-5,5-dioxo-N-propan-2-yl-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 16017742
N-(3-methoxypropyl)-1-methyl-1,4-dihydrothiochromeno[4,3-c]pyrazole-3-carboxamide 5,5-dioxide
CID 16017752

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The IUPAC name of 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide (CID 22519985) is 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide.
What is the SMILES notation for 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The canonical SMILES for 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is Cn1nc(C(=O)NCCc2ccc(S(N)(=O)=O)cc2)c2c1-c1ccccc1S(=O)(=O)C2.
What is the InChIKey of 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
The InChIKey is XMQXIEDTNWVUNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S2/c1-24-19-15-4-2-3-5-17(15)30(26,27)12-16(19)18(23-24)20(25)22-11-10-13-6-8-14(9-7-13)31(21,28)29/h2-9H,10-12H2,1H3,(H,22,25)(H2,21,28,29).
What are the key properties of 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide?
1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide has a molecular weight of 460.54 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5,5-dioxo-N-[2-(4-sulfamoylphenyl)ethyl]-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 22519985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).