[2-(propanoylamino)phenyl] methanesulfonate

C10H13NO4S — CID 117063581

IUPAC[2-(propanoylamino)phenyl] methanesulfonate
SMILESCCC(=O)Nc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C10H13NO4S/c1-3-10(12)11-8-6-4-5-7-9(8)15-16(2,13)14/h4-7H,3H2,1-2H3,(H,11,12)
InChIKeyXBFZUIYYEZKSCU-UHFFFAOYSA-N
MW243.28 g/mol
LogP1.37
Rot. Bonds4

About [2-(propanoylamino)phenyl] methanesulfonate

[2-(propanoylamino)phenyl] methanesulfonate (PubChem CID 117063581) has the molecular formula C10H13NO4S and a molecular weight of 243.28 g/mol. Its IUPAC name is [2-(propanoylamino)phenyl] methanesulfonate.

Molecular Properties

Compound Name[2-(propanoylamino)phenyl] methanesulfonate
PubChem CID117063581
Molecular FormulaC10H13NO4S
Molecular Weight243.28 g/mol
Exact Mass243.06
IUPAC Name[2-(propanoylamino)phenyl] methanesulfonate
SMILESCCC(=O)Nc1ccccc1OS(C)(=O)=O
InChIInChI=1S/C10H13NO4S/c1-3-10(12)11-8-6-4-5-7-9(8)15-16(2,13)14/h4-7H,3H2,1-2H3,(H,11,12)
InChIKeyXBFZUIYYEZKSCU-UHFFFAOYSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-butoxyphenyl)propanamide
CID 15943029
N-(2-acetamidophenyl)propanamide
CID 885895
ethyl 2-(propanoylamino)benzoate
CID 4190428
[2-(propanoylamino)phenyl] furan-2-carboxylate
CID 23010896
[2-(propanoylamino)phenyl] 4-phenylbenzoate
CID 4954825
[2-(propanoylamino)phenyl] 4-tert-butylbenzoate
CID 4954848
methyl 3-(2-ethoxyanilino)-3-oxopropanoate
CID 28637956
N-(2-methylphenyl)propanamide;molecular hydrogen
CID 143153627
N-[3-[[2-(2-ethoxyanilino)-2-oxoethyl]amino]-2-methylphenyl]propanamide
CID 38773224
(2-hydroxyphenyl) methanesulfonate
CID 13248339
N'-(2-ethoxyphenyl)-N-(2-methylphenyl)propanediamide
CID 108952937
3-[butan-2-yl(methylsulfonyl)amino]-N-(2-propan-2-yloxyphenyl)propanamide
CID 113137130

Frequently Asked Questions

What is the IUPAC name of [2-(propanoylamino)phenyl] methanesulfonate?
The IUPAC name of [2-(propanoylamino)phenyl] methanesulfonate (CID 117063581) is [2-(propanoylamino)phenyl] methanesulfonate.
What is the SMILES notation for [2-(propanoylamino)phenyl] methanesulfonate?
The canonical SMILES for [2-(propanoylamino)phenyl] methanesulfonate is CCC(=O)Nc1ccccc1OS(C)(=O)=O.
What is the InChIKey of [2-(propanoylamino)phenyl] methanesulfonate?
The InChIKey is XBFZUIYYEZKSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4S/c1-3-10(12)11-8-6-4-5-7-9(8)15-16(2,13)14/h4-7H,3H2,1-2H3,(H,11,12).
What are the key properties of [2-(propanoylamino)phenyl] methanesulfonate?
[2-(propanoylamino)phenyl] methanesulfonate has a molecular weight of 243.28 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(propanoylamino)phenyl] methanesulfonate is sourced from PubChem (CID 117063581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).