ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid

C16H25NO6S — CID 142838577

IUPACethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
SMILESCC.CCC(=O)C(C)C(=O)Nc1cc(C)c(S(=O)(=O)O)cc1OC
InChIInChI=1S/C14H19NO6S.C2H6/c1-5-11(16)9(3)14(17)15-10-6-8(2)13(22(18,19)20)7-12(10)21-4;1-2/h6-7,9H,5H2,1-4H3,(H,15,17)(H,18,19,20);1-2H3
InChIKeyLVUXOKDWEYMVIS-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.83
Rot. Bonds6

About ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid

ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid (PubChem CID 142838577) has the molecular formula C16H25NO6S and a molecular weight of 359.44 g/mol. Its IUPAC name is ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Nameethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
PubChem CID142838577
Molecular FormulaC16H25NO6S
Molecular Weight359.44 g/mol
Exact Mass359.14
IUPAC Nameethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid
SMILESCC.CCC(=O)C(C)C(=O)Nc1cc(C)c(S(=O)(=O)O)cc1OC
InChIInChI=1S/C14H19NO6S.C2H6/c1-5-11(16)9(3)14(17)15-10-6-8(2)13(22(18,19)20)7-12(10)21-4;1-2/h6-7,9H,5H2,1-4H3,(H,15,17)(H,18,19,20);1-2H3
InChIKeyLVUXOKDWEYMVIS-UHFFFAOYSA-N
XLogP2.83
TPSA109.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

5-ethoxy-2-methyl-4-[(3-methyl-4-oxopent-1-en-2-yl)amino]benzenesulfonic acid
CID 142838663
N-[4-(diethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 14895987
4-[[2-[(5-amino-2-sulfophenyl)diazenyl]-3-oxobutanoyl]amino]-5-methoxy-2-methylbenzenesulfonic acid
CID 54063207
N-(2-methoxy-4,5-dimethylphenyl)propanamide
CID 110776816
5-ethoxy-2-methyl-4-(3-oxobutanoylamino)benzenesulfonic acid
CID 54486793
5-methoxy-2-methyl-4-[2-(4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 87134780
5-methoxy-4-methyl-2-(3-oxobutanoylamino)benzenesulfonic acid
CID 18365872
N-[4-(dimethylsulfamoyl)-2-methoxy-5-methylphenyl]acetamide
CID 162727666
4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonic acid
CID 82478576
2-bromo-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 107902832
(2R)-2-chloro-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 41192472
5-methoxy-2-methyl-4-(trioxidanylsulfanyl)benzenesulfonic acid
CID 58611266

Frequently Asked Questions

What is the IUPAC name of ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid?
The IUPAC name of ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid (CID 142838577) is ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid.
What is the SMILES notation for ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid?
The canonical SMILES for ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid is CC.CCC(=O)C(C)C(=O)Nc1cc(C)c(S(=O)(=O)O)cc1OC.
What is the InChIKey of ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid?
The InChIKey is LVUXOKDWEYMVIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6S.C2H6/c1-5-11(16)9(3)14(17)15-10-6-8(2)13(22(18,19)20)7-12(10)21-4;1-2/h6-7,9H,5H2,1-4H3,(H,15,17)(H,18,19,20);1-2H3.
What are the key properties of ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid?
ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid has a molecular weight of 359.44 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-methoxy-2-methyl-4-[(2-methyl-3-oxopentanoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 142838577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).