ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate

C11H16BrNO4S2 — CID 51891956

IUPACethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO4S2/c1-4-17-10(14)7-13(8(2)3)19(15,16)11-6-5-9(12)18-11/h5-6,8H,4,7H2,1-3H3
InChIKeyJWHSJZXFTXHCFO-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.47
Rot. Bonds6

About ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate

ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate (PubChem CID 51891956) has the molecular formula C11H16BrNO4S2 and a molecular weight of 370.29 g/mol. Its IUPAC name is ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
PubChem CID51891956
Molecular FormulaC11H16BrNO4S2
Molecular Weight370.29 g/mol
Exact Mass368.97
IUPAC Nameethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate
SMILESCCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C11H16BrNO4S2/c1-4-17-10(14)7-13(8(2)3)19(15,16)11-6-5-9(12)18-11/h5-6,8H,4,7H2,1-3H3
InChIKeyJWHSJZXFTXHCFO-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
The IUPAC name of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate (CID 51891956) is ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate.
What is the SMILES notation for ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
The canonical SMILES for ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate is CCOC(=O)CN(C(C)C)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
The InChIKey is JWHSJZXFTXHCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrNO4S2/c1-4-17-10(14)7-13(8(2)3)19(15,16)11-6-5-9(12)18-11/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate?
ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate has a molecular weight of 370.29 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-bromothiophen-2-yl)sulfonyl-propan-2-ylamino]acetate is sourced from PubChem (CID 51891956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).