methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate

C13H19BrN2O5S2 — CID 3717157

IUPACmethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(Br)s1)C(=O)OC
InChIInChI=1S/C13H19BrN2O5S2/c1-3-4-5-9(13(18)21-2)16-11(17)8-15-23(19,20)12-7-6-10(14)22-12/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyYWFVIFJLVKFDNH-UHFFFAOYSA-N
MW427.34 g/mol
LogP1.64
Rot. Bonds9

About methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate

methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate (PubChem CID 3717157) has the molecular formula C13H19BrN2O5S2 and a molecular weight of 427.34 g/mol. Its IUPAC name is methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
PubChem CID3717157
Molecular FormulaC13H19BrN2O5S2
Molecular Weight427.34 g/mol
Exact Mass425.99
IUPAC Namemethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1ccc(Br)s1)C(=O)OC
InChIInChI=1S/C13H19BrN2O5S2/c1-3-4-5-9(13(18)21-2)16-11(17)8-15-23(19,20)12-7-6-10(14)22-12/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyYWFVIFJLVKFDNH-UHFFFAOYSA-N
XLogP1.64
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate (CID 3717157) is methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNS(=O)(=O)c1ccc(Br)s1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
The InChIKey is YWFVIFJLVKFDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O5S2/c1-3-4-5-9(13(18)21-2)16-11(17)8-15-23(19,20)12-7-6-10(14)22-12/h6-7,9,15H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate has a molecular weight of 427.34 g/mol, XLogP of 1.64, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 3717157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).