2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid

C10H14BrNO4S2 — CID 54947664

IUPAC2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C10H14BrNO4S2/c1-3-7(2)12(6-9(13)14)18(15,16)10-8(11)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyHQTUMLJHRGQOBY-UHFFFAOYSA-N
MW356.26 g/mol
LogP2.38
Rot. Bonds6

About 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid

2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid (PubChem CID 54947664) has the molecular formula C10H14BrNO4S2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid
PubChem CID54947664
Molecular FormulaC10H14BrNO4S2
Molecular Weight356.26 g/mol
Exact Mass354.95
IUPAC Name2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)S(=O)(=O)c1sccc1Br
InChIInChI=1S/C10H14BrNO4S2/c1-3-7(2)12(6-9(13)14)18(15,16)10-8(11)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H,13,14)
InChIKeyHQTUMLJHRGQOBY-UHFFFAOYSA-N
XLogP2.38
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid (CID 54947664) is 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)S(=O)(=O)c1sccc1Br.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid?
The InChIKey is HQTUMLJHRGQOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S2/c1-3-7(2)12(6-9(13)14)18(15,16)10-8(11)4-5-17-10/h4-5,7H,3,6H2,1-2H3,(H,13,14).
What are the key properties of 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid?
2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid has a molecular weight of 356.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)sulfonyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 54947664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).