1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene

C11H13FN2O3S — CID 60813751

IUPAC1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(C#CCO)cc1F
InChIInChI=1S/C11H13FN2O3S/c1-14(2)18(16,17)13-11-6-5-9(4-3-7-15)8-10(11)12/h5-6,8,13,15H,7H2,1-2H3
InChIKeyXWTOQZNHORKNNV-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.39
Rot. Bonds3

About 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene

1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene (PubChem CID 60813751) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene
PubChem CID60813751
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(C#CCO)cc1F
InChIInChI=1S/C11H13FN2O3S/c1-14(2)18(16,17)13-11-6-5-9(4-3-7-15)8-10(11)12/h5-6,8,13,15H,7H2,1-2H3
InChIKeyXWTOQZNHORKNNV-UHFFFAOYSA-N
XLogP0.39
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
The IUPAC name of 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene (CID 60813751) is 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
The canonical SMILES for 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene is CN(C)S(=O)(=O)Nc1ccc(C#CCO)cc1F.
What is the InChIKey of 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
The InChIKey is XWTOQZNHORKNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-14(2)18(16,17)13-11-6-5-9(4-3-7-15)8-10(11)12/h5-6,8,13,15H,7H2,1-2H3.
What are the key properties of 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene has a molecular weight of 272.30 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dimethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene is sourced from PubChem (CID 60813751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).