methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate

C19H24N4O7S3 — CID 71515453

IUPACmethanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate
SMILESCS(=O)(=O)O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O
InChIInChI=1S/C18H18N4O3S2.CH4O3S.H2O/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;1-5(2,3)4;/h3-10H,11H2,1-2H3,(H2,19,24,25);1H3,(H,2,3,4);1H2
InChIKeyQPIDAZSAUYNBAC-UHFFFAOYSA-N
MW516.62 g/mol
LogP1.05
Rot. Bonds5

About methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate

methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate (PubChem CID 71515453) has the molecular formula C19H24N4O7S3 and a molecular weight of 516.62 g/mol. Its IUPAC name is methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate
PubChem CID71515453
Molecular FormulaC19H24N4O7S3
Molecular Weight516.62 g/mol
Exact Mass516.08
IUPAC Namemethanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate
SMILESCS(=O)(=O)O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O
InChIInChI=1S/C18H18N4O3S2.CH4O3S.H2O/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;1-5(2,3)4;/h3-10H,11H2,1-2H3,(H2,19,24,25);1H3,(H,2,3,4);1H2
InChIKeyQPIDAZSAUYNBAC-UHFFFAOYSA-N
XLogP1.05
TPSA192.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.62
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate?
The IUPAC name of methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate (CID 71515453) is methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate.
What is the SMILES notation for methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate?
The canonical SMILES for methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate is CS(=O)(=O)O.Cc1nc(N(C)C(=O)Cc2ccc(-c3ccccn3)cc2)sc1S(N)(=O)=O.O.
What is the InChIKey of methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate?
The InChIKey is QPIDAZSAUYNBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3S2.CH4O3S.H2O/c1-12-17(27(19,24)25)26-18(21-12)22(2)16(23)11-13-6-8-14(9-7-13)15-5-3-4-10-20-15;1-5(2,3)4;/h3-10H,11H2,1-2H3,(H2,19,24,25);1H3,(H,2,3,4);1H2.
What are the key properties of methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate?
methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate has a molecular weight of 516.62 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-methyl-N-(4-methyl-5-sulfamoyl-1,3-thiazol-2-yl)-2-(4-pyridin-2-ylphenyl)acetamide;hydrate is sourced from PubChem (CID 71515453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).