methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate

C14H19N3O7S2 — CID 161208597

IUPACmethanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate
SMILESCC(=O)Nc1ccc(-c2ccccn2)c(S(N)(=O)=O)c1.CS(=O)(=O)O.O
InChIInChI=1S/C13H13N3O3S.CH4O3S.H2O/c1-9(17)16-10-5-6-11(12-4-2-3-7-15-12)13(8-10)20(14,18)19;1-5(2,3)4;/h2-8H,1H3,(H,16,17)(H2,14,18,19);1H3,(H,2,3,4);1H2
InChIKeyVUSORFNBMCWVTB-UHFFFAOYSA-N
MW405.45 g/mol
LogP0.03
Rot. Bonds3

About methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate

methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate (PubChem CID 161208597) has the molecular formula C14H19N3O7S2 and a molecular weight of 405.45 g/mol. Its IUPAC name is methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate.

Molecular Properties

Compound Namemethanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate
PubChem CID161208597
Molecular FormulaC14H19N3O7S2
Molecular Weight405.45 g/mol
Exact Mass405.07
IUPAC Namemethanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate
SMILESCC(=O)Nc1ccc(-c2ccccn2)c(S(N)(=O)=O)c1.CS(=O)(=O)O.O
InChIInChI=1S/C13H13N3O3S.CH4O3S.H2O/c1-9(17)16-10-5-6-11(12-4-2-3-7-15-12)13(8-10)20(14,18)19;1-5(2,3)4;/h2-8H,1H3,(H,16,17)(H2,14,18,19);1H3,(H,2,3,4);1H2
InChIKeyVUSORFNBMCWVTB-UHFFFAOYSA-N
XLogP0.03
TPSA188.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate?
The IUPAC name of methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate (CID 161208597) is methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate.
What is the SMILES notation for methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate?
The canonical SMILES for methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate is CC(=O)Nc1ccc(-c2ccccn2)c(S(N)(=O)=O)c1.CS(=O)(=O)O.O.
What is the InChIKey of methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate?
The InChIKey is VUSORFNBMCWVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3S.CH4O3S.H2O/c1-9(17)16-10-5-6-11(12-4-2-3-7-15-12)13(8-10)20(14,18)19;1-5(2,3)4;/h2-8H,1H3,(H,16,17)(H2,14,18,19);1H3,(H,2,3,4);1H2.
What are the key properties of methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate?
methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate has a molecular weight of 405.45 g/mol, XLogP of 0.03, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;N-(4-pyridin-2-yl-3-sulfamoylphenyl)acetamide;hydrate is sourced from PubChem (CID 161208597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).