methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate

C13H19BrN2O5S2 — CID 3298389

IUPACmethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O5S2/c1-8(2)6-9(13(18)21-3)16-11(17)7-15-23(19,20)12-5-4-10(14)22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyLODRBVPDMKXXLB-UHFFFAOYSA-N
MW427.34 g/mol
LogP1.49
Rot. Bonds8

About methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate

methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate (PubChem CID 3298389) 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]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
PubChem CID3298389
Molecular FormulaC13H19BrN2O5S2
Molecular Weight427.34 g/mol
Exact Mass425.99
IUPAC Namemethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C13H19BrN2O5S2/c1-8(2)6-9(13(18)21-3)16-11(17)7-15-23(19,20)12-5-4-10(14)22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17)
InChIKeyLODRBVPDMKXXLB-UHFFFAOYSA-N
XLogP1.49
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate with MolForge

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Related Compounds

methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189604
methyl 3-[[2-[(1-methoxy-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]sulfamoyl]thiophene-2-carboxylate
CID 3476036
methyl 2-[[2-[(4-chlorophenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3750303
methyl (2S)-4-methyl-2-[[2-[(2,3,5,6-tetramethylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 74226102
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate
CID 51131047
methyl 4-methyl-2-[[2-[(4-propylphenyl)sulfonylamino]acetyl]amino]pentanoate
CID 3563326
methyl 2-[[2-[(3-chloro-4-methylphenyl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3781843
5-bromo-N-(2-bromo-4-methylpentyl)thiophene-2-sulfonamide
CID 107158212
N-(1-aminohexan-2-yl)-2-[(5-bromothiophen-2-yl)sulfonylamino]acetamide;hydrochloride
CID 119668744
4-methyl-2-[[2-(thiophen-2-ylsulfonylamino)acetyl]amino]pentanoic acid
CID 119188469
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 112991518

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The IUPAC name of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate (CID 3298389) is methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate.
What is the SMILES notation for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The canonical SMILES for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate is COC(=O)C(CC(C)C)NC(=O)CNS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
The InChIKey is LODRBVPDMKXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O5S2/c1-8(2)6-9(13(18)21-3)16-11(17)7-15-23(19,20)12-5-4-10(14)22-12/h4-5,8-9,15H,6-7H2,1-3H3,(H,16,17).
What are the key properties of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate?
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate has a molecular weight of 427.34 g/mol, XLogP of 1.49, 8 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]-4-methylpentanoate is sourced from PubChem (CID 3298389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).