4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid

C15H19NO4S — CID 142838646

IUPAC4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid
SMILESCC(=C1CCC1)C(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-10(12-4-3-5-12)11(2)15(17)16-13-6-8-14(9-7-13)21(18,19)20/h6-9,11H,3-5H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyXTYWIOXBHPQCMO-UHFFFAOYSA-N
MW309.39 g/mol
LogP3.01
Rot. Bonds4

About 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid

4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid (PubChem CID 142838646) has the molecular formula C15H19NO4S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid
PubChem CID142838646
Molecular FormulaC15H19NO4S
Molecular Weight309.39 g/mol
Exact Mass309.10
IUPAC Name4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid
SMILESCC(=C1CCC1)C(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C15H19NO4S/c1-10(12-4-3-5-12)11(2)15(17)16-13-6-8-14(9-7-13)21(18,19)20/h6-9,11H,3-5H2,1-2H3,(H,16,17)(H,18,19,20)
InChIKeyXTYWIOXBHPQCMO-UHFFFAOYSA-N
XLogP3.01
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-acetamidobenzenesulfonic acid chloride
CID 53446633
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
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CID 54106599
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
Sodium 4-sulfophenylurea
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(2R)-2-(4-acetylpiperazin-1-yl)-N-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 9356723
(2R)-2-chloro-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 2369628
4-[4-(propan-2-yloxycarbonylamino)phenyl]benzenesulfonic acid
CID 15965643
3-(4-acetamidoanilino)-2-methyl-3-oxopropanoic acid
CID 114897099
(2R)-2-chloro-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2113251
(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516
2-methyl-N-[4-(methylsulfamoyl)phenyl]propanamide
CID 17069914

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid?
The IUPAC name of 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid (CID 142838646) is 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid.
What is the SMILES notation for 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid?
The canonical SMILES for 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid is CC(=C1CCC1)C(C)C(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid?
The InChIKey is XTYWIOXBHPQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4S/c1-10(12-4-3-5-12)11(2)15(17)16-13-6-8-14(9-7-13)21(18,19)20/h6-9,11H,3-5H2,1-2H3,(H,16,17)(H,18,19,20).
What are the key properties of 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid?
4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid has a molecular weight of 309.39 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyclobutylidene-2-methylbutanoyl)amino]benzenesulfonic acid is sourced from PubChem (CID 142838646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).