methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate

C10H14BrNO4S2 — CID 43404930

IUPACmethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Br)s1)C(C)C
InChIInChI=1S/C10H14BrNO4S2/c1-6(2)9(10(13)16-3)12-18(14,15)8-5-4-7(11)17-8/h4-6,9,12H,1-3H3
InChIKeyVCTHOPAGZYWOQY-UHFFFAOYSA-N
MW356.26 g/mol
LogP1.99
Rot. Bonds5

About methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate

methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 43404930) has the molecular formula C10H14BrNO4S2 and a molecular weight of 356.26 g/mol. Its IUPAC name is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate
PubChem CID43404930
Molecular FormulaC10H14BrNO4S2
Molecular Weight356.26 g/mol
Exact Mass354.95
IUPAC Namemethyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Br)s1)C(C)C
InChIInChI=1S/C10H14BrNO4S2/c1-6(2)9(10(13)16-3)12-18(14,15)8-5-4-7(11)17-8/h4-6,9,12H,1-3H3
InChIKeyVCTHOPAGZYWOQY-UHFFFAOYSA-N
XLogP1.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate (CID 43404930) is methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate is COC(=O)C(NS(=O)(=O)c1ccc(Br)s1)C(C)C.
What is the InChIKey of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is VCTHOPAGZYWOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S2/c1-6(2)9(10(13)16-3)12-18(14,15)8-5-4-7(11)17-8/h4-6,9,12H,1-3H3.
What are the key properties of methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 356.26 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 43404930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).