4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid

C12H19NO4S2 — CID 43697794

IUPAC4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid
SMILESCc1cc(C(C)NS(=O)(=O)CCCC(=O)O)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-8-7-11(10(3)18-8)9(2)13-19(16,17)6-4-5-12(14)15/h7,9,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyVNZDJJFTMCLZIK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.21
Rot. Bonds7

About 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid

4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid (PubChem CID 43697794) has the molecular formula C12H19NO4S2 and a molecular weight of 305.42 g/mol. Its IUPAC name is 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid.

Molecular Properties

Compound Name4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid
PubChem CID43697794
Molecular FormulaC12H19NO4S2
Molecular Weight305.42 g/mol
Exact Mass305.08
IUPAC Name4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid
SMILESCc1cc(C(C)NS(=O)(=O)CCCC(=O)O)c(C)s1
InChIInChI=1S/C12H19NO4S2/c1-8-7-11(10(3)18-8)9(2)13-19(16,17)6-4-5-12(14)15/h7,9,13H,4-6H2,1-3H3,(H,14,15)
InChIKeyVNZDJJFTMCLZIK-UHFFFAOYSA-N
XLogP2.21
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-(methylamino)ethanesulfonamide
CID 54973764
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]butanoic acid
CID 60782598
5-[1-(2,5-dimethylthiophen-3-yl)ethylamino]pentanoic acid
CID 103244595
2,5-dimethyl-3-[1-(sulfamoylamino)ethyl]thiophene
CID 112684505
4-(3,3-dimethylbutan-2-ylsulfamoyl)butanoic acid
CID 104827551
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
3-(dimethylsulfamoyl)-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]propanamide
CID 75514559
3-amino-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-4-oxobutanoic acid
CID 64894505
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-4-hydroxypentanamide
CID 79204774
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-hydroxybenzenesulfonamide
CID 81241717
5-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]pentanamide
CID 107908544
2-[2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 104569421

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid?
The IUPAC name of 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid (CID 43697794) is 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid.
What is the SMILES notation for 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid?
The canonical SMILES for 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid is Cc1cc(C(C)NS(=O)(=O)CCCC(=O)O)c(C)s1.
What is the InChIKey of 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid?
The InChIKey is VNZDJJFTMCLZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4S2/c1-8-7-11(10(3)18-8)9(2)13-19(16,17)6-4-5-12(14)15/h7,9,13H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid?
4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid has a molecular weight of 305.42 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,5-dimethylthiophen-3-yl)ethylsulfamoyl]butanoic acid is sourced from PubChem (CID 43697794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).