2-(N-butyl-4-ethylsulfonylanilino)acetic acid

C14H21NO4S — CID 18972370

IUPAC2-(N-butyl-4-ethylsulfonylanilino)acetic acid
SMILESCCCCN(CC(=O)O)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H21NO4S/c1-3-5-10-15(11-14(16)17)12-6-8-13(9-7-12)20(18,19)4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyZDDLTLUNOVDKTM-UHFFFAOYSA-N
MW299.39 g/mol
LogP2.17
Rot. Bonds8

About 2-(N-butyl-4-ethylsulfonylanilino)acetic acid

2-(N-butyl-4-ethylsulfonylanilino)acetic acid (PubChem CID 18972370) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is 2-(N-butyl-4-ethylsulfonylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butyl-4-ethylsulfonylanilino)acetic acid
PubChem CID18972370
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name2-(N-butyl-4-ethylsulfonylanilino)acetic acid
SMILESCCCCN(CC(=O)O)c1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C14H21NO4S/c1-3-5-10-15(11-14(16)17)12-6-8-13(9-7-12)20(18,19)4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,17)
InChIKeyZDDLTLUNOVDKTM-UHFFFAOYSA-N
XLogP2.17
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-N-pentylanilino)acetic acid
CID 60834965
2-(4-chloro-N-hexylanilino)acetic acid
CID 60834817
2-(4-ethylsulfonyl-N-propylanilino)ethanol
CID 61425669
2-[N-[2-(dimethylamino)ethyl]-4-methylsulfonylanilino]acetic acid
CID 107424920
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
CID 43453320
2-[4-(cyanomethylsulfonyl)-N-ethylanilino]acetic acid
CID 18972347
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
2-[N-(carboxymethyl)-4-(ethylsulfamoyl)anilino]acetic acid
CID 63644748
N-(2-chloroethyl)-4-ethylsulfonyl-N-propylaniline
CID 63392046
4-[butyl(2-hydroxyethyl)amino]benzenesulfonamide
CID 61448189
2-(N-cyclopentyl-4-ethylsulfonylanilino)acetic acid
CID 60838152
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607

Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-4-ethylsulfonylanilino)acetic acid?
The IUPAC name of 2-(N-butyl-4-ethylsulfonylanilino)acetic acid (CID 18972370) is 2-(N-butyl-4-ethylsulfonylanilino)acetic acid.
What is the SMILES notation for 2-(N-butyl-4-ethylsulfonylanilino)acetic acid?
The canonical SMILES for 2-(N-butyl-4-ethylsulfonylanilino)acetic acid is CCCCN(CC(=O)O)c1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 2-(N-butyl-4-ethylsulfonylanilino)acetic acid?
The InChIKey is ZDDLTLUNOVDKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-5-10-15(11-14(16)17)12-6-8-13(9-7-12)20(18,19)4-2/h6-9H,3-5,10-11H2,1-2H3,(H,16,17).
What are the key properties of 2-(N-butyl-4-ethylsulfonylanilino)acetic acid?
2-(N-butyl-4-ethylsulfonylanilino)acetic acid has a molecular weight of 299.39 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-4-ethylsulfonylanilino)acetic acid is sourced from PubChem (CID 18972370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).