3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide

C12H19FN2O3S — CID 55205685

IUPAC3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H19FN2O3S/c1-9(2)15(4-3-5-16)19(17,18)12-7-10(13)6-11(14)8-12/h6-9,16H,3-5,14H2,1-2H3
InChIKeyCRGSBNNLXUQHCB-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.19
Rot. Bonds6

About 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide

3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide (PubChem CID 55205685) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
PubChem CID55205685
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide
SMILESCC(C)N(CCCO)S(=O)(=O)c1cc(N)cc(F)c1
InChIInChI=1S/C12H19FN2O3S/c1-9(2)15(4-3-5-16)19(17,18)12-7-10(13)6-11(14)8-12/h6-9,16H,3-5,14H2,1-2H3
InChIKeyCRGSBNNLXUQHCB-UHFFFAOYSA-N
XLogP1.19
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide (CID 55205685) is 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide is CC(C)N(CCCO)S(=O)(=O)c1cc(N)cc(F)c1.
What is the InChIKey of 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
The InChIKey is CRGSBNNLXUQHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-9(2)15(4-3-5-16)19(17,18)12-7-10(13)6-11(14)8-12/h6-9,16H,3-5,14H2,1-2H3.
What are the key properties of 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide?
3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-fluoro-N-(3-hydroxypropyl)-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 55205685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).