methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate

C13H18Br2N2O5S2 — CID 3514974

IUPACmethyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC
InChIInChI=1S/C13H18Br2N2O5S2/c1-3-4-5-9(13(19)22-2)17-10(18)7-16-24(20,21)11-6-8(14)12(15)23-11/h6,9,16H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyDYSXZXSBDVTSEM-UHFFFAOYSA-N
MW506.24 g/mol
LogP2.40
Rot. Bonds9

About methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate

methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate (PubChem CID 3514974) has the molecular formula C13H18Br2N2O5S2 and a molecular weight of 506.24 g/mol. Its IUPAC name is methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
PubChem CID3514974
Molecular FormulaC13H18Br2N2O5S2
Molecular Weight506.24 g/mol
Exact Mass503.90
IUPAC Namemethyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
SMILESCCCCC(NC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC
InChIInChI=1S/C13H18Br2N2O5S2/c1-3-4-5-9(13(19)22-2)17-10(18)7-16-24(20,21)11-6-8(14)12(15)23-11/h6,9,16H,3-5,7H2,1-2H3,(H,17,18)
InChIKeyDYSXZXSBDVTSEM-UHFFFAOYSA-N
XLogP2.40
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.24
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
Methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3708541
Methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate
CID 3717157
Methyl 2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]hexanoate
CID 3824942
Ethyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]hexanoate
CID 3860859
2-[[2-[(5-Bromothiophen-2-yl)sulfonylamino]acetyl]amino]pentanoic acid
CID 120323186

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
The IUPAC name of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate (CID 3514974) is methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate.
What is the SMILES notation for methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
The canonical SMILES for methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate is CCCCC(NC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC.
What is the InChIKey of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
The InChIKey is DYSXZXSBDVTSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18Br2N2O5S2/c1-3-4-5-9(13(19)22-2)17-10(18)7-16-24(20,21)11-6-8(14)12(15)23-11/h6,9,16H,3-5,7H2,1-2H3,(H,17,18).
What are the key properties of methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate?
methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate has a molecular weight of 506.24 g/mol, XLogP of 2.40, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetyl]amino]hexanoate is sourced from PubChem (CID 3514974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).