sodium [4-(methylcarbamoyl)phenyl]methanesulfonate

C9H10NNaO4S — CID 59940234

IUPACsodium [4-(methylcarbamoyl)phenyl]methanesulfonate
SMILESCNC(=O)c1ccc(CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H11NO4S.Na/c1-10-9(11)8-4-2-7(3-5-8)6-15(12,13)14;/h2-5H,6H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyMIZHZDKXWPUGAB-UHFFFAOYSA-M
MW251.24 g/mol
LogP-2.90
Rot. Bonds3

About sodium [4-(methylcarbamoyl)phenyl]methanesulfonate

sodium [4-(methylcarbamoyl)phenyl]methanesulfonate (PubChem CID 59940234) has the molecular formula C9H10NNaO4S and a molecular weight of 251.24 g/mol. Its IUPAC name is sodium [4-(methylcarbamoyl)phenyl]methanesulfonate.

Molecular Properties

Compound Namesodium [4-(methylcarbamoyl)phenyl]methanesulfonate
PubChem CID59940234
Molecular FormulaC9H10NNaO4S
Molecular Weight251.24 g/mol
Exact Mass251.02
IUPAC Namesodium [4-(methylcarbamoyl)phenyl]methanesulfonate
SMILESCNC(=O)c1ccc(CS(=O)(=O)[O-])cc1.[Na+]
InChIInChI=1S/C9H11NO4S.Na/c1-10-9(11)8-4-2-7(3-5-8)6-15(12,13)14;/h2-5H,6H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1
InChIKeyMIZHZDKXWPUGAB-UHFFFAOYSA-M
XLogP-2.90
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-2.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium (4-benzoylphenyl)methanesulfonate
CID 23668166
N-methyl-4-(phosphanylmethyl)benzamide
CID 143273405
4-(cyanomethylsulfonylmethyl)-N-[4-(methylcarbamoyl)phenyl]benzamide
CID 9429063
ethane;N-methyl-4-(2-oxopropyl)benzamide
CID 170580328
N-methyl-4-[[methyl(sulfamoyl)amino]methyl]benzamide
CID 112684258
4-[[ethylsulfonyl(methyl)amino]methyl]-N-methylbenzamide
CID 47371529
N-methyl-4-[(3-methylimidazol-4-yl)sulfonylmethyl]benzamide
CID 167830776
[4-(methylcarbamoyl)phenyl]methanesulfinic acid
CID 165455405
ethane;N-methyl-4-[(2-methylhydrazinyl)methyl]benzamide
CID 153377467
4-[(2,4-dihydroxyphenyl)methylsulfamoylmethyl]-N-methylbenzamide
CID 167811468
4-[(1-ethylsulfonylpropan-2-ylamino)methyl]-N-methylbenzamide
CID 115626105
4-[(carbamoylamino)methyl]-N-methylbenzamide
CID 39969427

Frequently Asked Questions

What is the IUPAC name of sodium [4-(methylcarbamoyl)phenyl]methanesulfonate?
The IUPAC name of sodium [4-(methylcarbamoyl)phenyl]methanesulfonate (CID 59940234) is sodium [4-(methylcarbamoyl)phenyl]methanesulfonate.
What is the SMILES notation for sodium [4-(methylcarbamoyl)phenyl]methanesulfonate?
The canonical SMILES for sodium [4-(methylcarbamoyl)phenyl]methanesulfonate is CNC(=O)c1ccc(CS(=O)(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium [4-(methylcarbamoyl)phenyl]methanesulfonate?
The InChIKey is MIZHZDKXWPUGAB-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO4S.Na/c1-10-9(11)8-4-2-7(3-5-8)6-15(12,13)14;/h2-5H,6H2,1H3,(H,10,11)(H,12,13,14);/q;+1/p-1.
What are the key properties of sodium [4-(methylcarbamoyl)phenyl]methanesulfonate?
sodium [4-(methylcarbamoyl)phenyl]methanesulfonate has a molecular weight of 251.24 g/mol, XLogP of -2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [4-(methylcarbamoyl)phenyl]methanesulfonate is sourced from PubChem (CID 59940234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).