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

C11H13FN2O3S — CID 54922497

IUPAC1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C11H13FN2O3S/c1-14(2)18(16,17)13-11-6-5-10(12)8-9(11)4-3-7-15/h5-6,8,13,15H,7H2,1-2H3
InChIKeyAEDCQJUERUWZEO-UHFFFAOYSA-N
MW272.30 g/mol
LogP0.39
Rot. Bonds3

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

1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene (PubChem CID 54922497) has the molecular formula C11H13FN2O3S and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene.

Molecular Properties

Compound Name1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
PubChem CID54922497
Molecular FormulaC11H13FN2O3S
Molecular Weight272.30 g/mol
Exact Mass272.06
IUPAC Name1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene
SMILESCN(C)S(=O)(=O)Nc1ccc(F)cc1C#CCO
InChIInChI=1S/C11H13FN2O3S/c1-14(2)18(16,17)13-11-6-5-10(12)8-9(11)4-3-7-15/h5-6,8,13,15H,7H2,1-2H3
InChIKeyAEDCQJUERUWZEO-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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Related Compounds

N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]ethanesulfonamide
CID 54922451
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylpropane-2-sulfonamide
CID 55232817
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]butane-1-sulfonamide
CID 60814929
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-methylbutane-1-sulfonamide
CID 63856972
ethyl N-[[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]sulfamoyl]carbamate
CID 114465625
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2-methylsulfonylpropanamide
CID 104520912
N-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-2,2-dimethylpropanamide
CID 60804187
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]propane-2-sulfonamide
CID 60864580
N-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]cyclopentanesulfonamide
CID 105361499
1-[4-fluoro-2-(3-hydroxyprop-1-ynyl)phenyl]-3-propylurea
CID 54922681
4-fluoro-2-(3-hydroxyprop-1-ynyl)-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 60846168
2,4-difluoro-6-(3-hydroxyprop-1-ynyl)-N',N'-dimethylbenzenesulfonohydrazide
CID 83022545

Frequently Asked Questions

What is the IUPAC name of 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene?
The IUPAC name of 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene (CID 54922497) is 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene.
What is the SMILES notation for 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene?
The canonical SMILES for 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene is CN(C)S(=O)(=O)Nc1ccc(F)cc1C#CCO.
What is the InChIKey of 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene?
The InChIKey is AEDCQJUERUWZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O3S/c1-14(2)18(16,17)13-11-6-5-10(12)8-9(11)4-3-7-15/h5-6,8,13,15H,7H2,1-2H3.
What are the key properties of 1-(dimethylsulfamoylamino)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene?
1-(dimethylsulfamoylamino)-4-fluoro-2-(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)-4-fluoro-2-(3-hydroxyprop-1-ynyl)benzene is sourced from PubChem (CID 54922497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).