butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate

C10H13Br2NO4S2 — CID 3739723

IUPACbutyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
SMILESCCCCOC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO4S2/c1-2-3-4-17-8(14)6-13-19(15,16)9-5-7(11)10(12)18-9/h5,13H,2-4,6H2,1H3
InChIKeyPYNPSXJZPSWUTE-UHFFFAOYSA-N
MW435.16 g/mol
LogP2.89
Rot. Bonds7

About butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate

butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate (PubChem CID 3739723) has the molecular formula C10H13Br2NO4S2 and a molecular weight of 435.16 g/mol. Its IUPAC name is butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate.

Molecular Properties

Compound Namebutyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
PubChem CID3739723
Molecular FormulaC10H13Br2NO4S2
Molecular Weight435.16 g/mol
Exact Mass432.87
IUPAC Namebutyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate
SMILESCCCCOC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C10H13Br2NO4S2/c1-2-3-4-17-8(14)6-13-19(15,16)9-5-7(11)10(12)18-9/h5,13H,2-4,6H2,1H3
InChIKeyPYNPSXJZPSWUTE-UHFFFAOYSA-N
XLogP2.89
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
The IUPAC name of butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate (CID 3739723) is butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate.
What is the SMILES notation for butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
The canonical SMILES for butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate is CCCCOC(=O)CNS(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
The InChIKey is PYNPSXJZPSWUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO4S2/c1-2-3-4-17-8(14)6-13-19(15,16)9-5-7(11)10(12)18-9/h5,13H,2-4,6H2,1H3.
What are the key properties of butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate?
butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate has a molecular weight of 435.16 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]acetate is sourced from PubChem (CID 3739723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).