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

C12H17Br2NO4S2 — CID 3731532

IUPACtert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NO4S2/c1-12(2,3)19-9(16)5-4-6-15-21(17,18)10-7-8(13)11(14)20-10/h7,15H,4-6H2,1-3H3
InChIKeySPEMMNOOPAMQIZ-UHFFFAOYSA-N
MW463.21 g/mol
LogP3.67
Rot. Bonds6

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

tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate (PubChem CID 3731532) has the molecular formula C12H17Br2NO4S2 and a molecular weight of 463.21 g/mol. Its IUPAC name is tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate
PubChem CID3731532
Molecular FormulaC12H17Br2NO4S2
Molecular Weight463.21 g/mol
Exact Mass460.90
IUPAC Nametert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate
SMILESCC(C)(C)OC(=O)CCCNS(=O)(=O)c1cc(Br)c(Br)s1
InChIInChI=1S/C12H17Br2NO4S2/c1-12(2,3)19-9(16)5-4-6-15-21(17,18)10-7-8(13)11(14)20-10/h7,15H,4-6H2,1-3H3
InChIKeySPEMMNOOPAMQIZ-UHFFFAOYSA-N
XLogP3.67
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.21
LogP ≤ 53.67
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 tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate?
The IUPAC name of tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate (CID 3731532) is tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate.
What is the SMILES notation for tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate?
The canonical SMILES for tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate is CC(C)(C)OC(=O)CCCNS(=O)(=O)c1cc(Br)c(Br)s1.
What is the InChIKey of tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate?
The InChIKey is SPEMMNOOPAMQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO4S2/c1-12(2,3)19-9(16)5-4-6-15-21(17,18)10-7-8(13)11(14)20-10/h7,15H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate?
tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate has a molecular weight of 463.21 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4,5-dibromothiophen-2-yl)sulfonylamino]butanoate is sourced from PubChem (CID 3731532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).