ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate

C11H15BrClNO4S2 — CID 2809555

IUPACethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1cc(Br)c(Cl)s1)C(C)C
InChIInChI=1S/C11H15BrClNO4S2/c1-4-18-11(15)9(6(2)3)14-20(16,17)8-5-7(12)10(13)19-8/h5-6,9,14H,4H2,1-3H3/t9-/m1/s1
InChIKeyAVZDXAFLNPPOEC-SECBINFHSA-N
MW404.74 g/mol
LogP3.03
Rot. Bonds6

About ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate

ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate (PubChem CID 2809555) has the molecular formula C11H15BrClNO4S2 and a molecular weight of 404.74 g/mol. Its IUPAC name is ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate
PubChem CID2809555
Molecular FormulaC11H15BrClNO4S2
Molecular Weight404.74 g/mol
Exact Mass402.93
IUPAC Nameethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate
SMILESCCOC(=O)[C@H](NS(=O)(=O)c1cc(Br)c(Cl)s1)C(C)C
InChIInChI=1S/C11H15BrClNO4S2/c1-4-18-11(15)9(6(2)3)14-20(16,17)8-5-7(12)10(13)19-8/h5-6,9,14H,4H2,1-3H3/t9-/m1/s1
InChIKeyAVZDXAFLNPPOEC-SECBINFHSA-N
XLogP3.03
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.74
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The IUPAC name of ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate (CID 2809555) is ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate.
What is the SMILES notation for ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The canonical SMILES for ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate is CCOC(=O)[C@H](NS(=O)(=O)c1cc(Br)c(Cl)s1)C(C)C.
What is the InChIKey of ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
The InChIKey is AVZDXAFLNPPOEC-SECBINFHSA-N. The full InChI is InChI=1S/C11H15BrClNO4S2/c1-4-18-11(15)9(6(2)3)14-20(16,17)8-5-7(12)10(13)19-8/h5-6,9,14H,4H2,1-3H3/t9-/m1/s1.
What are the key properties of ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate?
ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate has a molecular weight of 404.74 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[(4-bromo-5-chlorothiophen-2-yl)sulfonylamino]-3-methylbutanoate is sourced from PubChem (CID 2809555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).