2-[(4-aminocyclohexyl)amino]benzenesulfonic acid

C12H18N2O3S — CID 54476877

IUPAC2-[(4-aminocyclohexyl)amino]benzenesulfonic acid
SMILESNC1CCC(Nc2ccccc2S(=O)(=O)O)CC1
InChIInChI=1S/C12H18N2O3S/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)18(15,16)17/h1-4,9-10,14H,5-8,13H2,(H,15,16,17)
InChIKeyCRWHZWSFNDKURA-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.62
Rot. Bonds3

About 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid

2-[(4-aminocyclohexyl)amino]benzenesulfonic acid (PubChem CID 54476877) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(4-aminocyclohexyl)amino]benzenesulfonic acid
PubChem CID54476877
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-[(4-aminocyclohexyl)amino]benzenesulfonic acid
SMILESNC1CCC(Nc2ccccc2S(=O)(=O)O)CC1
InChIInChI=1S/C12H18N2O3S/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)18(15,16)17/h1-4,9-10,14H,5-8,13H2,(H,15,16,17)
InChIKeyCRWHZWSFNDKURA-UHFFFAOYSA-N
XLogP1.62
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-aminocyclohexyl)amino]-N-ethylbenzenesulfonamide
CID 62313487
N-cyclopropyl-2-(cyclopropylamino)benzenesulfonamide
CID 43454646
2-(cyclopropylamino)-N-methylbenzenesulfonamide
CID 43454291
2-(cycloheptylamino)-N-cyclopropylbenzenesulfonamide
CID 43454674
2-[(4-ethylcyclohexyl)amino]-N-methylbenzenesulfonamide
CID 43749872
2-hydrazinylbenzenesulfonic acid;hydrate
CID 87148445
N-(4-tert-butylcyclohexyl)-2-methylsulfonylaniline
CID 43724620
2-(8-azabicyclo[3.2.1]octan-3-ylamino)benzenesulfonamide
CID 61230839
N-cyclopropyl-2-[(4-methylcyclohexyl)amino]benzenesulfonamide
CID 43454668
N-ethyl-2-[(4-hydroxycyclohexyl)amino]benzenesulfonamide
CID 43454387
N-(4-aminocyclohexyl)-2-ethylbenzenesulfonamide
CID 120708205
3-[(4-aminocyclohexyl)amino]-2-methylbenzamide
CID 79723896

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid?
The IUPAC name of 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid (CID 54476877) is 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid.
What is the SMILES notation for 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid?
The canonical SMILES for 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid is NC1CCC(Nc2ccccc2S(=O)(=O)O)CC1.
What is the InChIKey of 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid?
The InChIKey is CRWHZWSFNDKURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c13-9-5-7-10(8-6-9)14-11-3-1-2-4-12(11)18(15,16)17/h1-4,9-10,14H,5-8,13H2,(H,15,16,17).
What are the key properties of 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid?
2-[(4-aminocyclohexyl)amino]benzenesulfonic acid has a molecular weight of 270.35 g/mol, XLogP of 1.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminocyclohexyl)amino]benzenesulfonic acid is sourced from PubChem (CID 54476877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).