4-(4-ethylsulfonyl-N-methylanilino)butanoic acid

C13H19NO4S — CID 43453320

IUPAC4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
SMILESCCS(=O)(=O)c1ccc(N(C)CCCC(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-19(17,18)12-8-6-11(7-9-12)14(2)10-4-5-13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyLXDRTJXQSGERSF-UHFFFAOYSA-N
MW285.37 g/mol
LogP1.78
Rot. Bonds7

About 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid

4-(4-ethylsulfonyl-N-methylanilino)butanoic acid (PubChem CID 43453320) has the molecular formula C13H19NO4S and a molecular weight of 285.37 g/mol. Its IUPAC name is 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
PubChem CID43453320
Molecular FormulaC13H19NO4S
Molecular Weight285.37 g/mol
Exact Mass285.10
IUPAC Name4-(4-ethylsulfonyl-N-methylanilino)butanoic acid
SMILESCCS(=O)(=O)c1ccc(N(C)CCCC(=O)O)cc1
InChIInChI=1S/C13H19NO4S/c1-3-19(17,18)12-8-6-11(7-9-12)14(2)10-4-5-13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16)
InChIKeyLXDRTJXQSGERSF-UHFFFAOYSA-N
XLogP1.78
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.37
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylsulfonyl-N-methylanilino)butan-2-one
CID 115235556
5-(4-ethylsulfonyl-N-methylanilino)pentan-1-ol
CID 107203360
3-[4-[methyl(3-propylsilylpropyl)amino]phenyl]sulfonylpropanoic acid
CID 160573051
4-(4-chloro-N-methylanilino)butanoic acid
CID 19918557
1-(4-ethylsulfonyl-N-methylanilino)propan-2-one
CID 115234607
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
N'-(4-ethylsulfonylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 62592463
5-(4-ethylsulfonylphenyl)-5-oxopentanoic acid
CID 82502263
2-(N-butyl-4-ethylsulfonylanilino)acetic acid
CID 18972370
N'-(4-ethylsulfonylphenyl)-N'-methyl-N-propylethane-1,2-diamine
CID 62591786
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
4-[4-[4-(hydroxycarbamoyl)oxan-4-yl]sulfonyl-N-methylanilino]butanoic acid
CID 10272307

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid?
The IUPAC name of 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid (CID 43453320) is 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid.
What is the SMILES notation for 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid?
The canonical SMILES for 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid is CCS(=O)(=O)c1ccc(N(C)CCCC(=O)O)cc1.
What is the InChIKey of 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid?
The InChIKey is LXDRTJXQSGERSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-3-19(17,18)12-8-6-11(7-9-12)14(2)10-4-5-13(15)16/h6-9H,3-5,10H2,1-2H3,(H,15,16).
What are the key properties of 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid?
4-(4-ethylsulfonyl-N-methylanilino)butanoic acid has a molecular weight of 285.37 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethylsulfonyl-N-methylanilino)butanoic acid is sourced from PubChem (CID 43453320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).