4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid

C9H11Br2NO4S2 — CID 43238241

IUPAC4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H11Br2NO4S2/c1-12(4-2-3-8(13)14)18(15,16)6-5-7(10)17-9(6)11/h5H,2-4H2,1H3,(H,13,14)
InChIKeyQQCSWMNBPCRCJN-UHFFFAOYSA-N
MW421.13 g/mol
LogP2.76
Rot. Bonds6

About 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid

4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid (PubChem CID 43238241) has the molecular formula C9H11Br2NO4S2 and a molecular weight of 421.13 g/mol. Its IUPAC name is 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid
PubChem CID43238241
Molecular FormulaC9H11Br2NO4S2
Molecular Weight421.13 g/mol
Exact Mass418.85
IUPAC Name4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)c1cc(Br)sc1Br
InChIInChI=1S/C9H11Br2NO4S2/c1-12(4-2-3-8(13)14)18(15,16)6-5-7(10)17-9(6)11/h5H,2-4H2,1H3,(H,13,14)
InChIKeyQQCSWMNBPCRCJN-UHFFFAOYSA-N
XLogP2.76
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.13
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid (CID 43238241) is 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)c1cc(Br)sc1Br.
What is the InChIKey of 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid?
The InChIKey is QQCSWMNBPCRCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Br2NO4S2/c1-12(4-2-3-8(13)14)18(15,16)6-5-7(10)17-9(6)11/h5H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid?
4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid has a molecular weight of 421.13 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,5-dibromothiophen-3-yl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 43238241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).