(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

C14H15NO4S2 — CID 39792029

IUPAC(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C)cc2)s1
InChIInChI=1S/C14H15NO4S2/c1-10-3-5-12(6-4-10)19-21(17,18)14-8-7-13(20-14)9-15-11(2)16/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyNBDLXDSDFQNMHW-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.46
Rot. Bonds5

About (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate

(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (PubChem CID 39792029) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.

Molecular Properties

Compound Name(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
PubChem CID39792029
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Name(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
SMILESCC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C)cc2)s1
InChIInChI=1S/C14H15NO4S2/c1-10-3-5-12(6-4-10)19-21(17,18)14-8-7-13(20-14)9-15-11(2)16/h3-8H,9H2,1-2H3,(H,15,16)
InChIKeyNBDLXDSDFQNMHW-UHFFFAOYSA-N
XLogP2.46
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-cyclohexylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate
CID 39794571
N-[[5-[(4-methylphenyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 16553822
N-[[5-[(4-methoxyphenyl)methyl-methylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 55353278
(4-chloro-3-ethylphenyl) 5-(2-acetamidoethyl)thiophene-2-sulfonate
CID 60561272
N-[[5-(2-methoxyethylsulfamoyl)thiophen-2-yl]methyl]acetamide
CID 30180963
N-[[5-[2-(4-methoxyphenyl)ethylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 60516900
N-[[5-(dipropylsulfamoyl)thiophen-2-yl]methyl]acetamide
CID 30963365
N-[[5-[bis(2-methoxyethyl)sulfamoyl]thiophen-2-yl]methyl]acetamide
CID 55364957
N-[[5-[2-(4-chlorophenoxy)ethyl-methylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 39793693
N-[[5-[(2-amino-2-methylpropyl)sulfamoyl]thiophen-2-yl]methyl]acetamide;hydrochloride
CID 119988458
ethyl 4-[[5-(acetamidomethyl)thiophen-2-yl]sulfonylamino]benzoate
CID 16553849
N-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]acetamide
CID 39792074

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The IUPAC name of (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate (CID 39792029) is (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate.
What is the SMILES notation for (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The canonical SMILES for (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is CC(=O)NCc1ccc(S(=O)(=O)Oc2ccc(C)cc2)s1.
What is the InChIKey of (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
The InChIKey is NBDLXDSDFQNMHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-10-3-5-12(6-4-10)19-21(17,18)14-8-7-13(20-14)9-15-11(2)16/h3-8H,9H2,1-2H3,(H,15,16).
What are the key properties of (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate?
(4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate has a molecular weight of 325.41 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 5-(acetamidomethyl)thiophene-2-sulfonate is sourced from PubChem (CID 39792029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).