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

C14H19FN2O3S — CID 60823029

IUPACN-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H19FN2O3S/c1-17(2)9-8-16-21(19,20)14-7-6-13(15)11-12(14)5-3-4-10-18/h6-7,11,16,18H,4,8-10H2,1-2H3
InChIKeyDWAPKCOUQFKYJP-UHFFFAOYSA-N
MW314.38 g/mol
LogP0.40
Rot. Bonds6

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

N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide (PubChem CID 60823029) has the molecular formula C14H19FN2O3S and a molecular weight of 314.38 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
PubChem CID60823029
Molecular FormulaC14H19FN2O3S
Molecular Weight314.38 g/mol
Exact Mass314.11
IUPAC NameN-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide
SMILESCN(C)CCNS(=O)(=O)c1ccc(F)cc1C#CCCO
InChIInChI=1S/C14H19FN2O3S/c1-17(2)9-8-16-21(19,20)14-7-6-13(15)11-12(14)5-3-4-10-18/h6-7,11,16,18H,4,8-10H2,1-2H3
InChIKeyDWAPKCOUQFKYJP-UHFFFAOYSA-N
XLogP0.40
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 50.40
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-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide (CID 60823029) is N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide is CN(C)CCNS(=O)(=O)c1ccc(F)cc1C#CCCO.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
The InChIKey is DWAPKCOUQFKYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3S/c1-17(2)9-8-16-21(19,20)14-7-6-13(15)11-12(14)5-3-4-10-18/h6-7,11,16,18H,4,8-10H2,1-2H3.
What are the key properties of N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide?
N-[2-(dimethylamino)ethyl]-4-fluoro-2-(4-hydroxybut-1-ynyl)benzenesulfonamide has a molecular weight of 314.38 g/mol, XLogP of 0.40, 6 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-(4-hydroxybut-1-ynyl)benzenesulfonamide is sourced from PubChem (CID 60823029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).