4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene

C11H14FN3O2S — CID 60813948

IUPAC4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
SMILESCN(C)S(=O)(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C11H14FN3O2S/c1-15(2)18(16,17)14-11-6-5-9(4-3-7-13)8-10(11)12/h5-6,8,14H,7,13H2,1-2H3
InChIKeyDDLIQCAUCZMKIF-UHFFFAOYSA-N
MW271.32 g/mol
LogP0.35
Rot. Bonds3

About 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene

4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene (PubChem CID 60813948) has the molecular formula C11H14FN3O2S and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
PubChem CID60813948
Molecular FormulaC11H14FN3O2S
Molecular Weight271.32 g/mol
Exact Mass271.08
IUPAC Name4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene
SMILESCN(C)S(=O)(=O)Nc1ccc(C#CCN)cc1F
InChIInChI=1S/C11H14FN3O2S/c1-15(2)18(16,17)14-11-6-5-9(4-3-7-13)8-10(11)12/h5-6,8,14H,7,13H2,1-2H3
InChIKeyDDLIQCAUCZMKIF-UHFFFAOYSA-N
XLogP0.35
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 50.35
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

4-(3-aminoprop-1-ynyl)-2-fluoro-N-(propan-2-ylsulfamoyl)aniline
CID 114812059
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2-methyl-1,3-thiazole-5-sulfonamide
CID 103415554
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1H-pyrazole-4-sulfonamide
CID 60917439
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
4-(3-aminoprop-1-ynyl)-1-methyl-2-[[methyl(propan-2-yl)sulfamoyl]amino]benzene
CID 61454068
N-[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]methanesulfonamide
CID 60813247
3-[3-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenyl]prop-2-yn-1-amine
CID 54968969
4-(3-aminoprop-1-ynyl)-1-chloro-2-(diethylsulfamoylamino)benzene
CID 62907707
1-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-3-tert-butylurea
CID 54922971
4-(3-aminoprop-1-ynyl)-2-fluoro-N-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116529416
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-1,2-oxazole-5-carboxamide
CID 60804103
N-[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 107002393

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene (CID 60813948) is 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene is CN(C)S(=O)(=O)Nc1ccc(C#CCN)cc1F.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene?
The InChIKey is DDLIQCAUCZMKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O2S/c1-15(2)18(16,17)14-11-6-5-9(4-3-7-13)8-10(11)12/h5-6,8,14H,7,13H2,1-2H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene?
4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene has a molecular weight of 271.32 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-1-(dimethylsulfamoylamino)-2-fluorobenzene is sourced from PubChem (CID 60813948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).