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

C13H17FN2O3S — CID 60813749

IUPAC1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene
SMILESCCN(CC)S(=O)(=O)Nc1ccc(C#CCO)cc1F
InChIInChI=1S/C13H17FN2O3S/c1-3-16(4-2)20(18,19)15-13-8-7-11(6-5-9-17)10-12(13)14/h7-8,10,15,17H,3-4,9H2,1-2H3
InChIKeyVQMKUIVJCHAVSR-UHFFFAOYSA-N
MW300.36 g/mol
LogP1.17
Rot. Bonds5

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

1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene (PubChem CID 60813749) has the molecular formula C13H17FN2O3S and a molecular weight of 300.36 g/mol. Its IUPAC name is 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene
PubChem CID60813749
Molecular FormulaC13H17FN2O3S
Molecular Weight300.36 g/mol
Exact Mass300.09
IUPAC Name1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene
SMILESCCN(CC)S(=O)(=O)Nc1ccc(C#CCO)cc1F
InChIInChI=1S/C13H17FN2O3S/c1-3-16(4-2)20(18,19)15-13-8-7-11(6-5-9-17)10-12(13)14/h7-8,10,15,17H,3-4,9H2,1-2H3
InChIKeyVQMKUIVJCHAVSR-UHFFFAOYSA-N
XLogP1.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.17
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-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
The IUPAC name of 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene (CID 60813749) is 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
The canonical SMILES for 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene is CCN(CC)S(=O)(=O)Nc1ccc(C#CCO)cc1F.
What is the InChIKey of 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
The InChIKey is VQMKUIVJCHAVSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3S/c1-3-16(4-2)20(18,19)15-13-8-7-11(6-5-9-17)10-12(13)14/h7-8,10,15,17H,3-4,9H2,1-2H3.
What are the key properties of 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene?
1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene has a molecular weight of 300.36 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diethylsulfamoylamino)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzene is sourced from PubChem (CID 60813749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).