3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid

C8H9BrClNO4S2 — CID 80577302

IUPAC3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H9BrClNO4S2/c1-11(3-2-6(12)13)17(14,15)7-4-5(10)8(9)16-7/h4H,2-3H2,1H3,(H,12,13)
InChIKeyQNKQEBNWPJREEP-UHFFFAOYSA-N
MW362.65 g/mol
LogP2.26
Rot. Bonds5

About 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid

3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid (PubChem CID 80577302) has the molecular formula C8H9BrClNO4S2 and a molecular weight of 362.65 g/mol. Its IUPAC name is 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
PubChem CID80577302
Molecular FormulaC8H9BrClNO4S2
Molecular Weight362.65 g/mol
Exact Mass360.88
IUPAC Name3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)c1cc(Cl)c(Br)s1
InChIInChI=1S/C8H9BrClNO4S2/c1-11(3-2-6(12)13)17(14,15)7-4-5(10)8(9)16-7/h4H,2-3H2,1H3,(H,12,13)
InChIKeyQNKQEBNWPJREEP-UHFFFAOYSA-N
XLogP2.26
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.65
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-chloro-N-methyl-N-(2-methylprop-2-enyl)thiophene-2-sulfonamide
CID 115967789
5-bromo-4-chloro-N-(2-hydroxyethyl)-N-propylthiophene-2-sulfonamide
CID 80577825
5-bromo-4-chloro-N-methyl-N-(2-oxo-2-piperazin-1-ylethyl)thiophene-2-sulfonamide
CID 80577583
4-[(5-bromothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 43090805
5-bromo-4-chloro-N-(2-chloroethyl)-N-propylthiophene-2-sulfonamide
CID 80578653
(2S)-2-[(5-bromo-4-chlorothiophen-2-yl)sulfonylamino]pentanedioic acid
CID 80577574
2-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]benzoic acid
CID 80577082
5-bromo-4-chloro-N-methyl-N-(oxan-4-ylmethyl)thiophene-2-sulfonamide
CID 80579973
3-[(2-bromophenyl)sulfonyl-methylamino]propanoic acid
CID 60990026
N-(5-bromo-4-chlorothiophen-2-yl)sulfonylacetamide
CID 80580140
5-bromo-4-chloro-N-methyl-N-(oxolan-2-ylmethyl)thiophene-2-sulfonamide
CID 80579987
4-[(5-chloro-4-nitrothiophen-2-yl)sulfonyl-methylamino]butanoic acid
CID 80742566

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid (CID 80577302) is 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)c1cc(Cl)c(Br)s1.
What is the InChIKey of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid?
The InChIKey is QNKQEBNWPJREEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClNO4S2/c1-11(3-2-6(12)13)17(14,15)7-4-5(10)8(9)16-7/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid?
3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid has a molecular weight of 362.65 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-chlorothiophen-2-yl)sulfonyl-methylamino]propanoic acid is sourced from PubChem (CID 80577302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).