ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate

C15H16BrNO4S2 — CID 4171321

IUPACethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO4S2/c1-2-21-15(18)11-17(10-13-4-3-9-22-13)23(19,20)14-7-5-12(16)6-8-14/h3-9H,2,10-11H2,1H3
InChIKeyUHTIRDUJXRYUBZ-UHFFFAOYSA-N
MW418.33 g/mol
LogP3.26
Rot. Bonds7

About ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate

ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate (PubChem CID 4171321) has the molecular formula C15H16BrNO4S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
PubChem CID4171321
Molecular FormulaC15H16BrNO4S2
Molecular Weight418.33 g/mol
Exact Mass416.97
IUPAC Nameethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate
SMILESCCOC(=O)CN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C15H16BrNO4S2/c1-2-21-15(18)11-17(10-13-4-3-9-22-13)23(19,20)14-7-5-12(16)6-8-14/h3-9H,2,10-11H2,1H3
InChIKeyUHTIRDUJXRYUBZ-UHFFFAOYSA-N
XLogP3.26
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[(4-bromophenyl)sulfonyl-propylamino]acetate
CID 60520900
ethyl 3-[(4-fluorophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]propanoate
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4-ethoxy-N,N-bis(thiophen-2-ylmethyl)benzenesulfonamide
CID 8801727
ethyl 2-[propyl(thiophen-2-ylmethyl)amino]acetate
CID 62027701
N-ethyl-4-hydroxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 61437625
4-N-ethyl-4-N-(thiophen-2-ylmethyl)benzene-1,4-disulfonamide
CID 26530442
N-[4-[ethyl(thiophen-2-ylmethyl)sulfamoyl]phenyl]acetamide
CID 30171646
ethyl 2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50890829
ethyl 2-[(3-methoxyphenyl)methyl-(4-methoxyphenyl)sulfonylamino]acetate
CID 10691967
ethyl 2-[methyl(3-thiophen-2-ylpropanoyl)amino]acetate
CID 55003743
3-bromo-N-ethyl-4-methoxy-N-(thiophen-2-ylmethyl)benzenesulfonamide
CID 60656239
ethyl 2-[benzenesulfonyl(2-oxopropyl)amino]acetate
CID 42807608

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
The IUPAC name of ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate (CID 4171321) is ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
The canonical SMILES for ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate is CCOC(=O)CN(Cc1cccs1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
The InChIKey is UHTIRDUJXRYUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S2/c1-2-21-15(18)11-17(10-13-4-3-9-22-13)23(19,20)14-7-5-12(16)6-8-14/h3-9H,2,10-11H2,1H3.
What are the key properties of ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate?
ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate has a molecular weight of 418.33 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-bromophenyl)sulfonyl-(thiophen-2-ylmethyl)amino]acetate is sourced from PubChem (CID 4171321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).