2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid

C9H12BrNO4S2 — CID 61008647

IUPAC2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO4S2/c1-2-5-11(6-8(12)13)17(14,15)9-4-3-7(10)16-9/h3-4H,2,5-6H2,1H3,(H,12,13)
InChIKeyDBQFNFCVIOQOCK-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.00
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid

2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid (PubChem CID 61008647) has the molecular formula C9H12BrNO4S2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid
PubChem CID61008647
Molecular FormulaC9H12BrNO4S2
Molecular Weight342.24 g/mol
Exact Mass340.94
IUPAC Name2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C9H12BrNO4S2/c1-2-5-11(6-8(12)13)17(14,15)9-4-3-7(10)16-9/h3-4H,2,5-6H2,1H3,(H,12,13)
InChIKeyDBQFNFCVIOQOCK-UHFFFAOYSA-N
XLogP2.00
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid?
The IUPAC name of 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid (CID 61008647) is 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid is CCCN(CC(=O)O)S(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid?
The InChIKey is DBQFNFCVIOQOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S2/c1-2-5-11(6-8(12)13)17(14,15)9-4-3-7(10)16-9/h3-4H,2,5-6H2,1H3,(H,12,13).
What are the key properties of 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid?
2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid has a molecular weight of 342.24 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)sulfonyl-propylamino]acetic acid is sourced from PubChem (CID 61008647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).