3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide

C10H14F2N2O3S — CID 79892122

IUPAC3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C10H14F2N2O3S/c11-8-4-7(5-9(12)10(8)15)6-14-2-1-3-18(13,16)17/h4-5,14-15H,1-3,6H2,(H2,13,16,17)
InChIKeyOICXOLOZKGWEGP-UHFFFAOYSA-N
MW280.30 g/mol
LogP0.44
Rot. Bonds6

About 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide

3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide (PubChem CID 79892122) has the molecular formula C10H14F2N2O3S and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
PubChem CID79892122
Molecular FormulaC10H14F2N2O3S
Molecular Weight280.30 g/mol
Exact Mass280.07
IUPAC Name3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
SMILESNS(=O)(=O)CCCNCc1cc(F)c(O)c(F)c1
InChIInChI=1S/C10H14F2N2O3S/c11-8-4-7(5-9(12)10(8)15)6-14-2-1-3-18(13,16)17/h4-5,14-15H,1-3,6H2,(H2,13,16,17)
InChIKeyOICXOLOZKGWEGP-UHFFFAOYSA-N
XLogP0.44
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide?
The IUPAC name of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide (CID 79892122) is 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide.
What is the SMILES notation for 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide?
The canonical SMILES for 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide is NS(=O)(=O)CCCNCc1cc(F)c(O)c(F)c1.
What is the InChIKey of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide?
The InChIKey is OICXOLOZKGWEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F2N2O3S/c11-8-4-7(5-9(12)10(8)15)6-14-2-1-3-18(13,16)17/h4-5,14-15H,1-3,6H2,(H2,13,16,17).
What are the key properties of 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide?
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide has a molecular weight of 280.30 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide is sourced from PubChem (CID 79892122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).