3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide

C13H21N3O3S — CID 106359193

IUPAC3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide
SMILESNc1cc(NC2CCCCC2CO)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H21N3O3S/c14-10-5-11(7-12(6-10)20(15,18)19)16-13-4-2-1-3-9(13)8-17/h5-7,9,13,16-17H,1-4,8,14H2,(H2,15,18,19)
InChIKeyCPVPKYFGYZIKHJ-UHFFFAOYSA-N
MW299.40 g/mol
LogP0.88
Rot. Bonds4

About 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide

3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide (PubChem CID 106359193) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide
PubChem CID106359193
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide
SMILESNc1cc(NC2CCCCC2CO)cc(S(N)(=O)=O)c1
InChIInChI=1S/C13H21N3O3S/c14-10-5-11(7-12(6-10)20(15,18)19)16-13-4-2-1-3-9(13)8-17/h5-7,9,13,16-17H,1-4,8,14H2,(H2,15,18,19)
InChIKeyCPVPKYFGYZIKHJ-UHFFFAOYSA-N
XLogP0.88
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 50.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(hydroxymethyl)cyclopentyl]amino]benzenesulfonamide
CID 106362102
[2-(3-amino-5-nitroanilino)cyclohexyl]methanol
CID 106368183
3-[[2-(2-hydroxyethyl)cyclopentyl]amino]-5-nitrobenzenesulfonamide
CID 133496467
[2-[(5-amino-3-pyridinyl)amino]cyclopentyl]methanol
CID 106368070
3-amino-5-fluoro-N-[2-(hydroxymethyl)cyclopentyl]benzenesulfonamide
CID 106358757
4-[[2-(hydroxymethyl)cyclopentyl]amino]-N-methylbenzenesulfonamide
CID 106362103
3-amino-5-[(2,2-dimethylcyclopentyl)amino]benzenesulfonamide
CID 79861558
3-amino-5-[(3-methylcyclohexyl)amino]benzenesulfonamide
CID 54887701
[2-(4-amino-2-bromoanilino)cyclopentyl]methanol
CID 106358958
4-amino-N-[2-(hydroxymethyl)cyclohexyl]-2-methylbenzenesulfonamide
CID 106358885
4-[(2-aminocyclohexyl)amino]benzenesulfonamide
CID 61037515
3-amino-5-[(1-methylpyrrolidin-3-yl)amino]benzenesulfonamide
CID 54949572

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide (CID 106359193) is 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide is Nc1cc(NC2CCCCC2CO)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide?
The InChIKey is CPVPKYFGYZIKHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c14-10-5-11(7-12(6-10)20(15,18)19)16-13-4-2-1-3-9(13)8-17/h5-7,9,13,16-17H,1-4,8,14H2,(H2,15,18,19).
What are the key properties of 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide?
3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide has a molecular weight of 299.40 g/mol, XLogP of 0.88, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[[2-(hydroxymethyl)cyclohexyl]amino]benzenesulfonamide is sourced from PubChem (CID 106359193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).