ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate

C14H15NO4S2 — CID 100551805

IUPACethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C14H15NO4S2/c1-3-19-14(16)11-6-4-7-12(10-11)15(2)21(17,18)13-8-5-9-20-13/h4-10H,3H2,1-2H3
InChIKeyYCDYYUWHSDYXBQ-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.75
Rot. Bonds5

About ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate

ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate (PubChem CID 100551805) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
PubChem CID100551805
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Nameethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
SMILESCCOC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1
InChIInChI=1S/C14H15NO4S2/c1-3-19-14(16)11-6-4-7-12(10-11)15(2)21(17,18)13-8-5-9-20-13/h4-10H,3H2,1-2H3
InChIKeyYCDYYUWHSDYXBQ-UHFFFAOYSA-N
XLogP2.75
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 100551743
ethyl 4-[methyl(thiophen-2-ylsulfonyl)amino]benzoate
CID 2989771
N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylthiophene-2-sulfonamide
CID 67198905
ethyl 3-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100540686
5-[methyl(thiophen-2-ylsulfonyl)amino]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 142673156
ethyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 55028782
diethyl 5-[(3-ethoxycarbonylphenyl)-methylsulfonylcarbamoyl]benzene-1,3-dicarboxylate
CID 4598629
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 2-(3-ethoxy-N-thiophen-2-ylsulfonylanilino)acetate
CID 100551731
ethyl 3-thiophen-2-ylbenzoate
CID 162653930
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-[methyl(phenyl)sulfamoyl]benzoate
CID 42003252
ethyl 3-[iodo(sulfanyl)amino]benzoate
CID 88954067

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
The IUPAC name of ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate (CID 100551805) is ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate.
What is the SMILES notation for ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
The canonical SMILES for ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate is CCOC(=O)c1cccc(N(C)S(=O)(=O)c2cccs2)c1.
What is the InChIKey of ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
The InChIKey is YCDYYUWHSDYXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-3-19-14(16)11-6-4-7-12(10-11)15(2)21(17,18)13-8-5-9-20-13/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate?
ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate has a molecular weight of 325.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[methyl(thiophen-2-ylsulfonyl)amino]benzoate is sourced from PubChem (CID 100551805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).