4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid

C11H14N2O4S — CID 108910506

IUPAC4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid
SMILESCC/C=C/NC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c1-2-3-8-12-11(14)13-9-4-6-10(7-5-9)18(15,16)17/h3-8H,2H2,1H3,(H2,12,13,14)(H,15,16,17)/b8-3+
InChIKeyOMGPYVPFMHLEKH-FPYGCLRLSA-N
MW270.31 g/mol
LogP1.98
Rot. Bonds4

About 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid

4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid (PubChem CID 108910506) has the molecular formula C11H14N2O4S and a molecular weight of 270.31 g/mol. Its IUPAC name is 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid.

Molecular Properties

Compound Name4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid
PubChem CID108910506
Molecular FormulaC11H14N2O4S
Molecular Weight270.31 g/mol
Exact Mass270.07
IUPAC Name4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid
SMILESCC/C=C/NC(=O)Nc1ccc(S(=O)(=O)O)cc1
InChIInChI=1S/C11H14N2O4S/c1-2-3-8-12-11(14)13-9-4-6-10(7-5-9)18(15,16)17/h3-8H,2H2,1H3,(H2,12,13,14)(H,15,16,17)/b8-3+
InChIKeyOMGPYVPFMHLEKH-FPYGCLRLSA-N
XLogP1.98
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-1-enyl]-3-(4-propan-2-ylphenyl)urea
CID 108910510
1-(4-bromo-3-methylphenyl)-3-[(E)-but-1-enyl]urea
CID 108910801
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
4-[[(E)-2-cyclopentylethenyl]carbamoylamino]benzenesulfonic acid
CID 108911625
4-(2-phosphanylideneethylcarbamoylamino)benzenesulfonic acid
CID 163762602
4-acetamidobenzenesulfonic acid chloride
CID 53446633
4-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906803
4-[8-(ethylcarbamoylamino)octylcarbamoylamino]benzenesulfonic acid
CID 163717383
4-(ethanethioylamino)benzenesulfonic acid
CID 22955667
1-[(E)-2-methylbut-1-enyl]-3-(4-sulfamoylphenyl)urea
CID 108914242
4-[(3,4,5-triethoxyphenyl)carbamoylamino]benzenesulfonic acid
CID 108869615
4-[(4-methylphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108899031

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid?
The IUPAC name of 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid (CID 108910506) is 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid.
What is the SMILES notation for 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid?
The canonical SMILES for 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid is CC/C=C/NC(=O)Nc1ccc(S(=O)(=O)O)cc1.
What is the InChIKey of 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid?
The InChIKey is OMGPYVPFMHLEKH-FPYGCLRLSA-N. The full InChI is InChI=1S/C11H14N2O4S/c1-2-3-8-12-11(14)13-9-4-6-10(7-5-9)18(15,16)17/h3-8H,2H2,1H3,(H2,12,13,14)(H,15,16,17)/b8-3+.
What are the key properties of 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid?
4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid has a molecular weight of 270.31 g/mol, XLogP of 1.98, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-1-enyl]carbamoylamino]benzenesulfonic acid is sourced from PubChem (CID 108910506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).