3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid

C14H18N2O4S — CID 108912372

IUPAC3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
SMILESO=C(NC=C1CCCCC1)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c17-14(15-10-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)21(18,19)20/h4,7-10H,1-3,5-6H2,(H2,15,16,17)(H,18,19,20)
InChIKeyXLQKKGTUGRCZSB-UHFFFAOYSA-N
MW310.37 g/mol
LogP2.90
Rot. Bonds3

About 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid

3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid (PubChem CID 108912372) has the molecular formula C14H18N2O4S and a molecular weight of 310.37 g/mol. Its IUPAC name is 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
PubChem CID108912372
Molecular FormulaC14H18N2O4S
Molecular Weight310.37 g/mol
Exact Mass310.10
IUPAC Name3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid
SMILESO=C(NC=C1CCCCC1)Nc1cccc(S(=O)(=O)O)c1
InChIInChI=1S/C14H18N2O4S/c17-14(15-10-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)21(18,19)20/h4,7-10H,1-3,5-6H2,(H2,15,16,17)(H,18,19,20)
InChIKeyXLQKKGTUGRCZSB-UHFFFAOYSA-N
XLogP2.90
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclopentylidenemethyl)-3-(3-methylphenyl)urea
CID 108913541
methyl 3-(cyclopentylidenemethylcarbamoylamino)benzoate
CID 108913751
3-[[(E)-2-(4-methylphenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108907176
3-[(4-bromophenyl)carbamoylamino]benzenesulfonic acid
CID 108869199
3-[[(E)-2-(3-bromophenyl)ethenyl]carbamoylamino]benzenesulfonic acid
CID 108906804
1-(4-aminophenyl)-3-(cyclopentylidenemethyl)urea
CID 108913432
3-(furan-2-ylcarbamoylamino)benzenesulfonic acid
CID 108868322
2-[4-(cyclohexylidenemethylcarbamoylamino)phenyl]acetic acid
CID 108912522
3-[(5-bromofuran-2-yl)carbamoylamino]benzenesulfonic acid
CID 108872785
2-cyclohexylidene-N-[3-(3,4-dihydro-2H-pyrrol-5-ylsulfamoyl)phenyl]acetamide
CID 60574245
3-[(4-methoxyphenyl)methylcarbamoylamino]benzenesulfonic acid
CID 108868131
3-[(2,3-dimethylquinoxalin-6-yl)carbamoylamino]benzenesulfonic acid
CID 108885439

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid?
The IUPAC name of 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid (CID 108912372) is 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid.
What is the SMILES notation for 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid?
The canonical SMILES for 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid is O=C(NC=C1CCCCC1)Nc1cccc(S(=O)(=O)O)c1.
What is the InChIKey of 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid?
The InChIKey is XLQKKGTUGRCZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-14(15-10-11-5-2-1-3-6-11)16-12-7-4-8-13(9-12)21(18,19)20/h4,7-10H,1-3,5-6H2,(H2,15,16,17)(H,18,19,20).
What are the key properties of 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid?
3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid has a molecular weight of 310.37 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexylidenemethylcarbamoylamino)benzenesulfonic acid is sourced from PubChem (CID 108912372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).