3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide

C9H13F2N3O3S — CID 114152942

IUPAC3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide
SMILESNc1cc(NCC(F)(F)CO)cc(S(N)(=O)=O)c1
InChIInChI=1S/C9H13F2N3O3S/c10-9(11,5-15)4-14-7-1-6(12)2-8(3-7)18(13,16)17/h1-3,14-15H,4-5,12H2,(H2,13,16,17)
InChIKeyMZYXKXUUXQJJGR-UHFFFAOYSA-N
MW281.28 g/mol
LogP-0.04
Rot. Bonds5

About 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide

3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide (PubChem CID 114152942) has the molecular formula C9H13F2N3O3S and a molecular weight of 281.28 g/mol. Its IUPAC name is 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide
PubChem CID114152942
Molecular FormulaC9H13F2N3O3S
Molecular Weight281.28 g/mol
Exact Mass281.06
IUPAC Name3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide
SMILESNc1cc(NCC(F)(F)CO)cc(S(N)(=O)=O)c1
InChIInChI=1S/C9H13F2N3O3S/c10-9(11,5-15)4-14-7-1-6(12)2-8(3-7)18(13,16)17/h1-3,14-15H,4-5,12H2,(H2,13,16,17)
InChIKeyMZYXKXUUXQJJGR-UHFFFAOYSA-N
XLogP-0.04
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
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-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide?
The IUPAC name of 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide (CID 114152942) is 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide.
What is the SMILES notation for 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide?
The canonical SMILES for 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide is Nc1cc(NCC(F)(F)CO)cc(S(N)(=O)=O)c1.
What is the InChIKey of 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide?
The InChIKey is MZYXKXUUXQJJGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O3S/c10-9(11,5-15)4-14-7-1-6(12)2-8(3-7)18(13,16)17/h1-3,14-15H,4-5,12H2,(H2,13,16,17).
What are the key properties of 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide?
3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide has a molecular weight of 281.28 g/mol, XLogP of -0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[(2,2-difluoro-3-hydroxypropyl)amino]benzenesulfonamide is sourced from PubChem (CID 114152942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).