methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate

C16H19NO4S2 — CID 164681709

IUPACmethyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S2/c1-12-5-7-13(8-6-12)23(19,20)17-10-3-4-15-14(9-11-22-15)16(18)21-2/h5-9,11,17H,3-4,10H2,1-2H3
InChIKeyMKLGFSKAMQLLDX-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.75
Rot. Bonds7

About methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate

methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate (PubChem CID 164681709) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate
PubChem CID164681709
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Namemethyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate
SMILESCOC(=O)c1ccsc1CCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C16H19NO4S2/c1-12-5-7-13(8-6-12)23(19,20)17-10-3-4-15-14(9-11-22-15)16(18)21-2/h5-9,11,17H,3-4,10H2,1-2H3
InChIKeyMKLGFSKAMQLLDX-UHFFFAOYSA-N
XLogP2.75
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-{[3-(4-Carboxyphenyl)propyl]sulfamoyl}thiophene-2-Carboxylic Acid
CID 73659123
Dimethyl 5-[(benzylamino)sulfonyl]-3-methyl-2,4-thiophenedicarboxylate
CID 1186218
Methyl 4-{4-[(diethylamino)sulfonyl]phenyl}-5-(trifluoromethyl)-2-thiophenecarboxylate
CID 2813474
4-Diethylsulfamoyl-thiophene-2-carboxylic acid 2-oxo-2-phenyl-ethyl ester
CID 1311854
methyl 4-[(E)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate
CID 5771783
Methyl 3-[5-(aminomethyl)thiophen-2-yl]sulfonylbenzoate;hydrochloride
CID 130345207
US10807974, Example 23
CID 130345208
Methyl 3-({[4-(aminosulfonyl)benzyl]amino}sulfonyl)-2-thiophenecarboxylate
CID 2738730
methyl 4-[(E,1R)-2-propyl-1-(thiophen-2-ylsulfonylamino)hex-2-enyl]benzoate
CID 44592830
methyl 4-(N-(2-hydroxy-2-(3-methylthiophen-2-yl)ethyl)sulfamoyl)benzoate
CID 71796692
methyl 4-(N-(2-hydroxy-2-(thiophen-2-yl)propyl)sulfamoyl)benzoate
CID 71796921
methyl 3-(N-((4-(thiophen-2-yl)tetrahydro-2H-pyran-4-yl)methyl)sulfamoyl)thiophene-2-carboxylate
CID 49753849

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate?
The IUPAC name of methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate (CID 164681709) is methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate is COC(=O)c1ccsc1CCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate?
The InChIKey is MKLGFSKAMQLLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-12-5-7-13(8-6-12)23(19,20)17-10-3-4-15-14(9-11-22-15)16(18)21-2/h5-9,11,17H,3-4,10H2,1-2H3.
What are the key properties of methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate?
methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate has a molecular weight of 353.47 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[(4-methylphenyl)sulfonylamino]propyl]thiophene-3-carboxylate is sourced from PubChem (CID 164681709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).