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

C11H15BrN2O5S2 — CID 51131047

IUPACmethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)CNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C11H15BrN2O5S2/c1-11(2,10(16)19-3)14-8(15)6-13-21(17,18)9-5-4-7(12)20-9/h4-5,13H,6H2,1-3H3,(H,14,15)
InChIKeyFMCNDTJMNILCDE-UHFFFAOYSA-N
MW399.29 g/mol
LogP0.86
Rot. Bonds6

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

methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate (PubChem CID 51131047) has the molecular formula C11H15BrN2O5S2 and a molecular weight of 399.29 g/mol. Its IUPAC name is methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate
PubChem CID51131047
Molecular FormulaC11H15BrN2O5S2
Molecular Weight399.29 g/mol
Exact Mass397.96
IUPAC Namemethyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)NC(=O)CNS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C11H15BrN2O5S2/c1-11(2,10(16)19-3)14-8(15)6-13-21(17,18)9-5-4-7(12)20-9/h4-5,13H,6H2,1-3H3,(H,14,15)
InChIKeyFMCNDTJMNILCDE-UHFFFAOYSA-N
XLogP0.86
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.29
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-bromothiophen-2-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189604
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3298389
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-[2-(dimethylamino)ethyl]acetamide
CID 112991518
N-benzyl-2-[(5-bromothiophen-2-yl)sulfonylamino]acetamide
CID 6621397
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-(4-chlorophenyl)acetamide
CID 15999318
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-cyclohexylacetamide
CID 15992302
5-bromo-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]thiophene-2-sulfonamide
CID 110407051
3-[(5-bromothiophen-2-yl)sulfonylamino]-N-methylpropanamide
CID 61060598
5-bromo-N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)thiophene-2-sulfonamide
CID 90523153
3-[(5-bromothiophen-2-yl)sulfonylamino]propanoate
CID 4084125
2-[(5-bromothiophen-2-yl)sulfonylamino]-2-methylpropanamide
CID 61392292
N-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-bromothiophene-2-sulfonamide
CID 119376871

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate (CID 51131047) is methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate is COC(=O)C(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]-2-methylpropanoate?
The InChIKey is FMCNDTJMNILCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O5S2/c1-11(2,10(16)19-3)14-8(15)6-13-21(17,18)9-5-4-7(12)20-9/h4-5,13H,6H2,1-3H3,(H,14,15).
What are the key properties of methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate?
methyl 2-[[2-[(5-bromothiophen-2-yl)sulfonylamino]acetyl]amino]-2-methylpropanoate has a molecular weight of 399.29 g/mol, XLogP of 0.86, 6 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]-2-methylpropanoate is sourced from PubChem (CID 51131047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).