ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate

C16H18FNO4S2 — CID 3241642

IUPACethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO4S2/c1-2-22-16(19)9-10-18(12-14-4-3-11-23-14)24(20,21)15-7-5-13(17)6-8-15/h3-8,11H,2,9-10,12H2,1H3
InChIKeyRIFRIEOIRXOTJV-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.03
Rot. Bonds8

About ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate

ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate (PubChem CID 3241642) has the molecular formula C16H18FNO4S2 and a molecular weight of 371.46 g/mol. Its IUPAC name is ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
PubChem CID3241642
Molecular FormulaC16H18FNO4S2
Molecular Weight371.46 g/mol
Exact Mass371.07
IUPAC Nameethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
SMILESCCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C16H18FNO4S2/c1-2-22-16(19)9-10-18(12-14-4-3-11-23-14)24(20,21)15-7-5-13(17)6-8-15/h3-8,11H,2,9-10,12H2,1H3
InChIKeyRIFRIEOIRXOTJV-UHFFFAOYSA-N
XLogP3.03
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
CID 4171321
N-benzyl-2-[butyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3913407
4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727
ethyl 2-[[(4-fluorophenyl)sulfonyl-propylamino]methyl]-1,3-thiazole-4-carboxylate
CID 4290163
ethyl 3-[(3-methylthiophen-2-yl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 3518002
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 26530442
N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
ethyl 3-[(3-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]propanoate
CID 118139434
ethyl 3-[(2-fluorophenyl)methyl-(4-nitrophenyl)sulfonylamino]propanoate
CID 4639316
N-[4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 30171646
ethyl 3-[(2,6-dichlorophenyl)methyl-(4-fluoro-3-methylphenyl)sulfonylamino]propanoate
CID 5090813
ethyl 2-[propyl(thiophen-2-ylmethyl)amino]acetate
CID 62027701

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate?
The IUPAC name of ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate (CID 3241642) is ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate is CCOC(=O)CCN(Cc1cccs1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate?
The InChIKey is RIFRIEOIRXOTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FNO4S2/c1-2-22-16(19)9-10-18(12-14-4-3-11-23-14)24(20,21)15-7-5-13(17)6-8-15/h3-8,11H,2,9-10,12H2,1H3.
What are the key properties of ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate?
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate has a molecular weight of 371.46 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate is sourced from PubChem (CID 3241642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).