4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide

C16H19FN2O3S — CID 75515534

IUPAC4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCC(NCc1ccc(F)c(CO)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19FN2O3S/c1-11(13-3-5-15(6-4-13)23(18,21)22)19-9-12-2-7-16(17)14(8-12)10-20/h2-8,11,19-20H,9-10H2,1H3,(H2,18,21,22)
InChIKeyBXCOLSXKMCPQMW-UHFFFAOYSA-N
MW338.40 g/mol
LogP1.82
Rot. Bonds6

About 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide

4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide (PubChem CID 75515534) has the molecular formula C16H19FN2O3S and a molecular weight of 338.40 g/mol. Its IUPAC name is 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide
PubChem CID75515534
Molecular FormulaC16H19FN2O3S
Molecular Weight338.40 g/mol
Exact Mass338.11
IUPAC Name4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide
SMILESCC(NCc1ccc(F)c(CO)c1)c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C16H19FN2O3S/c1-11(13-3-5-15(6-4-13)23(18,21)22)19-9-12-2-7-16(17)14(8-12)10-20/h2-8,11,19-20H,9-10H2,1H3,(H2,18,21,22)
InChIKeyBXCOLSXKMCPQMW-UHFFFAOYSA-N
XLogP1.82
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide (CID 75515534) is 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide is CC(NCc1ccc(F)c(CO)c1)c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
The InChIKey is BXCOLSXKMCPQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O3S/c1-11(13-3-5-15(6-4-13)23(18,21)22)19-9-12-2-7-16(17)14(8-12)10-20/h2-8,11,19-20H,9-10H2,1H3,(H2,18,21,22).
What are the key properties of 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide?
4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide has a molecular weight of 338.40 g/mol, XLogP of 1.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[4-fluoro-3-(hydroxymethyl)phenyl]methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 75515534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).