4-(2-chloro-N-ethylsulfonylanilino)butanoic acid

C12H16ClNO4S — CID 50889817

IUPAC4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-2-19(17,18)14(9-5-8-12(15)16)11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyQCRFZAWVDGOEGE-UHFFFAOYSA-N
MW305.78 g/mol
LogP2.36
Rot. Bonds7

About 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid

4-(2-chloro-N-ethylsulfonylanilino)butanoic acid (PubChem CID 50889817) has the molecular formula C12H16ClNO4S and a molecular weight of 305.78 g/mol. Its IUPAC name is 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid.

Molecular Properties

Compound Name4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
PubChem CID50889817
Molecular FormulaC12H16ClNO4S
Molecular Weight305.78 g/mol
Exact Mass305.05
IUPAC Name4-(2-chloro-N-ethylsulfonylanilino)butanoic acid
SMILESCCS(=O)(=O)N(CCCC(=O)O)c1ccccc1Cl
InChIInChI=1S/C12H16ClNO4S/c1-2-19(17,18)14(9-5-8-12(15)16)11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16)
InChIKeyQCRFZAWVDGOEGE-UHFFFAOYSA-N
XLogP2.36
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.78
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dichloro-N-ethylsulfonylanilino)butanoic acid
CID 50892610
3-(3-chloro-N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 50895515
3-(2,4,5-trichloro-N-ethylsulfonylanilino)propanoic acid
CID 50895858
3-(N-ethylsulfonyl-2-methylanilino)propanoic acid
CID 28764157
3-(N-ethylsulfonyl-2-iodoanilino)propanoic acid
CID 50890749
4-(2-bromo-N-methylsulfonylanilino)butanoic acid
CID 50890507
4-[butyl(phenyl)sulfamoyl]butanoic acid
CID 43619879
3-(N-(4-bromophenyl)sulfonyl-2-chloroanilino)propanoic acid
CID 50889772
4-(N-ethylsulfonyl-3-iodoanilino)butanoic acid
CID 50891191
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
4-(N-methylsulfonylanilino)butanoic acid
CID 50889586
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid?
The IUPAC name of 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid (CID 50889817) is 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid.
What is the SMILES notation for 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid?
The canonical SMILES for 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid is CCS(=O)(=O)N(CCCC(=O)O)c1ccccc1Cl.
What is the InChIKey of 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid?
The InChIKey is QCRFZAWVDGOEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO4S/c1-2-19(17,18)14(9-5-8-12(15)16)11-7-4-3-6-10(11)13/h3-4,6-7H,2,5,8-9H2,1H3,(H,15,16).
What are the key properties of 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid?
4-(2-chloro-N-ethylsulfonylanilino)butanoic acid has a molecular weight of 305.78 g/mol, XLogP of 2.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-N-ethylsulfonylanilino)butanoic acid is sourced from PubChem (CID 50889817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).