propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate

C12H17Br2NO4S3 — CID 3722053

IUPACpropan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC(C)C
InChIInChI=1S/C12H17Br2NO4S3/c1-7(2)19-12(16)9(4-5-20-3)15-22(17,18)10-6-8(13)11(14)21-10/h6-7,9,15H,4-5H2,1-3H3
InChIKeyZBWZOWCYPPOFTH-UHFFFAOYSA-N
MW495.28 g/mol
LogP3.62
Rot. Bonds8

About propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate

propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate (PubChem CID 3722053) has the molecular formula C12H17Br2NO4S3 and a molecular weight of 495.28 g/mol. Its IUPAC name is propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namepropan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
PubChem CID3722053
Molecular FormulaC12H17Br2NO4S3
Molecular Weight495.28 g/mol
Exact Mass492.87
IUPAC Namepropan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate
SMILESCSCCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC(C)C
InChIInChI=1S/C12H17Br2NO4S3/c1-7(2)19-12(16)9(4-5-20-3)15-22(17,18)10-6-8(13)11(14)21-10/h6-7,9,15H,4-5H2,1-3H3
InChIKeyZBWZOWCYPPOFTH-UHFFFAOYSA-N
XLogP3.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The IUPAC name of propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate (CID 3722053) is propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate.
What is the SMILES notation for propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The canonical SMILES for propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate is CSCCC(NS(=O)(=O)c1cc(Br)c(Br)s1)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
The InChIKey is ZBWZOWCYPPOFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO4S3/c1-7(2)19-12(16)9(4-5-20-3)15-22(17,18)10-6-8(13)11(14)21-10/h6-7,9,15H,4-5H2,1-3H3.
What are the key properties of propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate?
propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate has a molecular weight of 495.28 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(4,5-dibromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoate is sourced from PubChem (CID 3722053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).