3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid

C10H15BrN2O4S2 — CID 68740912

IUPAC3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid
SMILESCN(C)CC(CC(=O)O)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H15BrN2O4S2/c1-13(2)6-7(5-9(14)15)12-19(16,17)10-4-3-8(11)18-10/h3-4,7,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyDKIVDSHYIXLRCG-UHFFFAOYSA-N
MW371.28 g/mol
LogP1.19
Rot. Bonds7

About 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid

3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid (PubChem CID 68740912) has the molecular formula C10H15BrN2O4S2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid.

Molecular Properties

Compound Name3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid
PubChem CID68740912
Molecular FormulaC10H15BrN2O4S2
Molecular Weight371.28 g/mol
Exact Mass369.97
IUPAC Name3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid
SMILESCN(C)CC(CC(=O)O)NS(=O)(=O)c1ccc(Br)s1
InChIInChI=1S/C10H15BrN2O4S2/c1-13(2)6-7(5-9(14)15)12-19(16,17)10-4-3-8(11)18-10/h3-4,7,12H,5-6H2,1-2H3,(H,14,15)
InChIKeyDKIVDSHYIXLRCG-UHFFFAOYSA-N
XLogP1.19
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-N-(1,3-dihydroxypropan-2-yl)thiophene-2-sulfonamide
CID 65314645
5-bromo-N-(1-hydroxy-4-methylpentan-2-yl)thiophene-2-sulfonamide
CID 22500893
5-bromo-N-(1-chlorobutan-2-yl)thiophene-2-sulfonamide
CID 65033663
(2R)-2-[(5-bromothiophen-2-yl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 113353088
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-hydroxybutanoic acid
CID 61244964
2-[(5-bromothiophen-2-yl)sulfonylamino]-4-methylsulfanylbutanoic acid
CID 43235784
5-bromo-N-[(2R)-butan-2-yl]thiophene-2-sulfonamide
CID 848230
5-bromo-N-(1-hydroxy-3-methylbutan-2-yl)thiophene-2-sulfonamide
CID 22500840
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-N-ethylpropanamide
CID 8802651
(2S)-2-[(5-bromothiophen-2-yl)sulfonylamino]-5-methoxy-5-oxopentanoic acid
CID 104935678
2-[(5-bromothiophen-2-yl)sulfonylamino]-N-propan-2-ylacetamide
CID 9189604
methyl 2-[(5-bromothiophen-2-yl)sulfonylamino]-2-phenylacetate
CID 3675533

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid?
The IUPAC name of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid (CID 68740912) is 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid.
What is the SMILES notation for 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid?
The canonical SMILES for 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid is CN(C)CC(CC(=O)O)NS(=O)(=O)c1ccc(Br)s1.
What is the InChIKey of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid?
The InChIKey is DKIVDSHYIXLRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O4S2/c1-13(2)6-7(5-9(14)15)12-19(16,17)10-4-3-8(11)18-10/h3-4,7,12H,5-6H2,1-2H3,(H,14,15).
What are the key properties of 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid?
3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid has a molecular weight of 371.28 g/mol, XLogP of 1.19, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromothiophen-2-yl)sulfonylamino]-4-(dimethylamino)butanoic acid is sourced from PubChem (CID 68740912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).