N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide

C13H17FN2O3S — CID 60822567

IUPACN-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H17FN2O3S/c1-16(2)8-7-15-20(18,19)13-6-5-12(14)10-11(13)4-3-9-17/h5-6,10,15,17H,7-9H2,1-2H3
InChIKeyNWVDBAJMMRIICY-UHFFFAOYSA-N
MW300.36 g/mol
LogP0.01
Rot. Bonds5

About N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide

N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide (PubChem CID 60822567) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
PubChem CID60822567
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC NameN-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(F)cc1C#CCO
InChIInChI=1S/C13H17FN2O3S/c1-16(2)8-7-15-20(18,19)13-6-5-12(14)10-11(13)4-3-9-17/h5-6,10,15,17H,7-9H2,1-2H3
InChIKeyNWVDBAJMMRIICY-UHFFFAOYSA-N
XLogP0.01
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide (CID 60822567) is N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(F)cc1C#CCO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
The InChIKey is NWVDBAJMMRIICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-16(2)8-7-15-20(18,19)13-6-5-12(14)10-11(13)4-3-9-17/h5-6,10,15,17H,7-9H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide has a molecular weight of 300.36 g/mol, XLogP of 0.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60822567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).