4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid

C13H19NO4S — CID 72947233

IUPAC4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
SMILESCCC(CC)C(=O)Nc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C13H19NO4S/c1-4-10(5-2)13(15)14-12-7-6-11(8-9(12)3)19(16,17)18/h6-8,10H,4-5H2,1-3H3,(H,14,15)(H,16,17,18)
InChIKeyDOOFKAABIAQRRP-UHFFFAOYSA-N
MW285.36 g/mol
LogP2.62
Rot. Bonds5

About 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid

4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid (PubChem CID 72947233) has the molecular formula C13H19NO4S and a molecular weight of 285.36 g/mol. Its IUPAC name is 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
PubChem CID72947233
Molecular FormulaC13H19NO4S
Molecular Weight285.36 g/mol
Exact Mass285.10
IUPAC Name4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
SMILESCCC(CC)C(=O)Nc1ccc(S(=O)(=O)O)cc1C
InChIInChI=1S/C13H19NO4S/c1-4-10(5-2)13(15)14-12-7-6-11(8-9(12)3)19(16,17)18/h6-8,10H,4-5H2,1-3H3,(H,14,15)(H,16,17,18)
InChIKeyDOOFKAABIAQRRP-UHFFFAOYSA-N
XLogP2.62
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-N-(2-methyl-4-sulfamoylphenyl)butanamide
CID 43246558
N-(4-chloro-2-methylphenyl)-2-ethylbutanamide
CID 882107
4-(dimethylcarbamothioylamino)-3-methylbenzenesulfonic acid
CID 58709351
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
N-(2,6-dimethyl-4-sulfamoylphenyl)-2-ethylbutanamide
CID 43246820
2-ethyl-N-(2-hydroxy-4-methylphenyl)butanamide
CID 1234613
N-(2-methyl-4-sulfamoylphenyl)propanamide
CID 43133967
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
5-hydroxy-8-[[4-[[4-[(4-hydroxy-7-sulfonaphthalen-1-yl)sulfamoyl]-2-methylphenyl]carbamoylamino]-3-methylphenyl]sulfonylamino]naphthalene-2-sulfonic acid
CID 88674287
N-(2-chloro-4-sulfamoylphenyl)-2-ethylhexanamide
CID 43246745
N-[4-(diethylsulfamoyl)-2-methylphenyl]-2-phenylpropanamide
CID 21214992
4-[(2-methoxybenzoyl)amino]-3-methylbenzenesulfonic acid
CID 139945309

Frequently Asked Questions

What is the IUPAC name of 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid?
The IUPAC name of 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid (CID 72947233) is 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid?
The canonical SMILES for 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid is CCC(CC)C(=O)Nc1ccc(S(=O)(=O)O)cc1C.
What is the InChIKey of 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid?
The InChIKey is DOOFKAABIAQRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4S/c1-4-10(5-2)13(15)14-12-7-6-11(8-9(12)3)19(16,17)18/h6-8,10H,4-5H2,1-3H3,(H,14,15)(H,16,17,18).
What are the key properties of 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid?
4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid has a molecular weight of 285.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid is sourced from PubChem (CID 72947233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).