5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid

C13H20N2O3S — CID 124925784

IUPAC5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid
SMILESNc1ccc(CNC2CCCCC2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H20N2O3S/c14-11-7-6-10(13(8-11)19(16,17)18)9-15-12-4-2-1-3-5-12/h6-8,12,15H,1-5,9,14H2,(H,16,17,18)
InChIKeyCYGSSGIPCOISFO-UHFFFAOYSA-N
MW284.38 g/mol
LogP1.94
Rot. Bonds4

About 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid

5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid (PubChem CID 124925784) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid.

Molecular Properties

Compound Name5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid
PubChem CID124925784
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Name5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid
SMILESNc1ccc(CNC2CCCCC2)c(S(=O)(=O)O)c1
InChIInChI=1S/C13H20N2O3S/c14-11-7-6-10(13(8-11)19(16,17)18)9-15-12-4-2-1-3-5-12/h6-8,12,15H,1-5,9,14H2,(H,16,17,18)
InChIKeyCYGSSGIPCOISFO-UHFFFAOYSA-N
XLogP1.94
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid?
The IUPAC name of 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid (CID 124925784) is 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid.
What is the SMILES notation for 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid?
The canonical SMILES for 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid is Nc1ccc(CNC2CCCCC2)c(S(=O)(=O)O)c1.
What is the InChIKey of 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid?
The InChIKey is CYGSSGIPCOISFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3S/c14-11-7-6-10(13(8-11)19(16,17)18)9-15-12-4-2-1-3-5-12/h6-8,12,15H,1-5,9,14H2,(H,16,17,18).
What are the key properties of 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid?
5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid has a molecular weight of 284.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(cyclohexylamino)methyl]benzenesulfonic acid is sourced from PubChem (CID 124925784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).