5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid

C15H21NO5S — CID 142838663

IUPAC5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid
SMILESC=C(Nc1cc(C)c(S(=O)(=O)O)cc1OCC)C(C)C(C)=O
InChIInChI=1S/C15H21NO5S/c1-6-21-14-8-15(22(18,19)20)9(2)7-13(14)16-11(4)10(3)12(5)17/h7-8,10,16H,4,6H2,1-3,5H3,(H,18,19,20)
InChIKeyCVISNIMTNOOIQT-UHFFFAOYSA-N
MW327.40 g/mol
LogP2.79
Rot. Bonds7

About 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid

5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid (PubChem CID 142838663) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid
PubChem CID142838663
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid
SMILESC=C(Nc1cc(C)c(S(=O)(=O)O)cc1OCC)C(C)C(C)=O
InChIInChI=1S/C15H21NO5S/c1-6-21-14-8-15(22(18,19)20)9(2)7-13(14)16-11(4)10(3)12(5)17/h7-8,10,16H,4,6H2,1-3,5H3,(H,18,19,20)
InChIKeyCVISNIMTNOOIQT-UHFFFAOYSA-N
XLogP2.79
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
CID 54486793
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
CID 142838577
4-ethoxy-5-methyl-2-propan-2-ylbenzenesulfonic acid
CID 176845906
3-acetamido-4-ethoxybenzenesulfonic acid
CID 82483875
4-amino-2,5-diethoxybenzenesulfonic acid
CID 23355528
N-[4-(diethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 14895987
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
CID 54063207
N-[2,5-dimethyl-4-[(2-methyl-3-oxobutanoyl)amino]phenyl]-2-methyl-3-oxobutanamide
CID 21044969
3-(2-ethoxy-4-methylanilino)-2-methyl-3-oxopropanoic acid
CID 114896946
5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 87134780
(4-ethoxy-2,5-dimethylphenyl)urea
CID 82492490

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid?
The IUPAC name of 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid (CID 142838663) is 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid.
What is the SMILES notation for 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid?
The canonical SMILES for 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid is C=C(Nc1cc(C)c(S(=O)(=O)O)cc1OCC)C(C)C(C)=O.
What is the InChIKey of 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid?
The InChIKey is CVISNIMTNOOIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-6-21-14-8-15(22(18,19)20)9(2)7-13(14)16-11(4)10(3)12(5)17/h7-8,10,16H,4,6H2,1-3,5H3,(H,18,19,20).
What are the key properties of 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid?
5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid has a molecular weight of 327.40 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid is sourced from PubChem (CID 142838663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).