5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide

C12H19FN2O3S — CID 104593931

IUPAC5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C12H19FN2O3S/c1-9-3-4-11(13)7-12(9)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3
InChIKeyKPMBBPWJKVXXHW-UHFFFAOYSA-N
MW290.36 g/mol
LogP0.38
Rot. Bonds7

About 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide

5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide (PubChem CID 104593931) has the molecular formula C12H19FN2O3S and a molecular weight of 290.36 g/mol. Its IUPAC name is 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
PubChem CID104593931
Molecular FormulaC12H19FN2O3S
Molecular Weight290.36 g/mol
Exact Mass290.11
IUPAC Name5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide
SMILESCc1ccc(F)cc1S(=O)(=O)NCCNCC(C)O
InChIInChI=1S/C12H19FN2O3S/c1-9-3-4-11(13)7-12(9)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3
InChIKeyKPMBBPWJKVXXHW-UHFFFAOYSA-N
XLogP0.38
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 50.38
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 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide (CID 104593931) is 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide is Cc1ccc(F)cc1S(=O)(=O)NCCNCC(C)O.
What is the InChIKey of 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
The InChIKey is KPMBBPWJKVXXHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O3S/c1-9-3-4-11(13)7-12(9)19(17,18)15-6-5-14-8-10(2)16/h3-4,7,10,14-16H,5-6,8H2,1-2H3.
What are the key properties of 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide?
5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide has a molecular weight of 290.36 g/mol, XLogP of 0.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[2-(2-hydroxypropylamino)ethyl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 104593931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).