3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide

C10H16N2O3S2 — CID 66103691

IUPAC3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
SMILESCC(CCO)Sc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C10H16N2O3S2/c1-7(2-3-13)16-9-4-8(11)5-10(6-9)17(12,14)15/h4-7,13H,2-3,11H2,1H3,(H2,12,14,15)
InChIKeyHESOIJLXWBENNY-UHFFFAOYSA-N
MW276.38 g/mol
LogP0.78
Rot. Bonds5

About 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide

3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide (PubChem CID 66103691) has the molecular formula C10H16N2O3S2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
PubChem CID66103691
Molecular FormulaC10H16N2O3S2
Molecular Weight276.38 g/mol
Exact Mass276.06
IUPAC Name3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide
SMILESCC(CCO)Sc1cc(N)cc(S(N)(=O)=O)c1
InChIInChI=1S/C10H16N2O3S2/c1-7(2-3-13)16-9-4-8(11)5-10(6-9)17(12,14)15/h4-7,13H,2-3,11H2,1H3,(H2,12,14,15)
InChIKeyHESOIJLXWBENNY-UHFFFAOYSA-N
XLogP0.78
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide (CID 66103691) is 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide is CC(CCO)Sc1cc(N)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide?
The InChIKey is HESOIJLXWBENNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3S2/c1-7(2-3-13)16-9-4-8(11)5-10(6-9)17(12,14)15/h4-7,13H,2-3,11H2,1H3,(H2,12,14,15).
What are the key properties of 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide?
3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide has a molecular weight of 276.38 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(4-hydroxybutan-2-ylsulfanyl)benzenesulfonamide is sourced from PubChem (CID 66103691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).