methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate

C14H15NO4S2 — CID 2595370

IUPACmethyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C14H15NO4S2/c1-15(21(17,18)13-4-3-9-20-13)10-11-5-7-12(8-6-11)14(16)19-2/h3-9H,10H2,1-2H3
InChIKeyGOUSHUXSBVHPHP-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.36
Rot. Bonds5

About methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate

methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate (PubChem CID 2595370) has the molecular formula C14H15NO4S2 and a molecular weight of 325.41 g/mol. Its IUPAC name is methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate
PubChem CID2595370
Molecular FormulaC14H15NO4S2
Molecular Weight325.41 g/mol
Exact Mass325.04
IUPAC Namemethyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C)S(=O)(=O)c2cccs2)cc1
InChIInChI=1S/C14H15NO4S2/c1-15(21(17,18)13-4-3-9-20-13)10-11-5-7-12(8-6-11)14(16)19-2/h3-9H,10H2,1-2H3
InChIKeyGOUSHUXSBVHPHP-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate (CID 2595370) is methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate is COC(=O)c1ccc(CN(C)S(=O)(=O)c2cccs2)cc1.
What is the InChIKey of methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate?
The InChIKey is GOUSHUXSBVHPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S2/c1-15(21(17,18)13-4-3-9-20-13)10-11-5-7-12(8-6-11)14(16)19-2/h3-9H,10H2,1-2H3.
What are the key properties of methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate?
methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate has a molecular weight of 325.41 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]benzoate is sourced from PubChem (CID 2595370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).