3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide

C12H21N3O3S — CID 107197720

IUPAC3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide
SMILESCN(CCCCCO)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H21N3O3S/c1-15(5-3-2-4-6-16)11-7-10(13)8-12(9-11)19(14,17)18/h7-9,16H,2-6,13H2,1H3,(H2,14,17,18)
InChIKeyZKKDTOZBXCXRBE-UHFFFAOYSA-N
MW287.39 g/mol
LogP0.51
Rot. Bonds7

About 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide

3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide (PubChem CID 107197720) has the molecular formula C12H21N3O3S and a molecular weight of 287.39 g/mol. Its IUPAC name is 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide
PubChem CID107197720
Molecular FormulaC12H21N3O3S
Molecular Weight287.39 g/mol
Exact Mass287.13
IUPAC Name3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide
SMILESCN(CCCCCO)c1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C12H21N3O3S/c1-15(5-3-2-4-6-16)11-7-10(13)8-12(9-11)19(14,17)18/h7-9,16H,2-6,13H2,1H3,(H2,14,17,18)
InChIKeyZKKDTOZBXCXRBE-UHFFFAOYSA-N
XLogP0.51
TPSA109.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 50.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide (CID 107197720) is 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide is CN(CCCCCO)c1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide?
The InChIKey is ZKKDTOZBXCXRBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3S/c1-15(5-3-2-4-6-16)11-7-10(13)8-12(9-11)19(14,17)18/h7-9,16H,2-6,13H2,1H3,(H2,14,17,18).
What are the key properties of 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide?
3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide has a molecular weight of 287.39 g/mol, XLogP of 0.51, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[5-hydroxypentyl(methyl)amino]benzenesulfonamide is sourced from PubChem (CID 107197720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).