N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide

C13H13FN4O2S — CID 104781031

IUPACN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(F)c(C#CCN)c2)c1
InChIInChI=1S/C13H13FN4O2S/c1-18-8-13(16-9-18)21(19,20)17-11-4-5-12(14)10(7-11)3-2-6-15/h4-5,7-9,17H,6,15H2,1H3
InChIKeyPNFPIFUDJIBDGA-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.67
Rot. Bonds3

About N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide

N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 104781031) has the molecular formula C13H13FN4O2S and a molecular weight of 308.34 g/mol. Its IUPAC name is N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide
PubChem CID104781031
Molecular FormulaC13H13FN4O2S
Molecular Weight308.34 g/mol
Exact Mass308.07
IUPAC NameN-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)Nc2ccc(F)c(C#CCN)c2)c1
InChIInChI=1S/C13H13FN4O2S/c1-18-8-13(16-9-18)21(19,20)17-11-4-5-12(14)10(7-11)3-2-6-15/h4-5,7-9,17H,6,15H2,1H3
InChIKeyPNFPIFUDJIBDGA-UHFFFAOYSA-N
XLogP0.67
TPSA90.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 62373465
N-[2-(3-aminoprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 62375470
N-[4-(3-hydroxyprop-1-ynyl)-3-methylphenyl]-1-methylimidazole-4-sulfonamide
CID 62374468
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 104781063
N-(4-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 46897919
N-(3-fluoro-4-methylsulfinylphenyl)-1-methylimidazole-4-sulfonamide
CID 71927147
N-[4-(2-aminoethoxy)phenyl]-1-methylimidazole-4-sulfonamide
CID 62375102
N-[4-(3-hydroxyprop-1-ynyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 62374305
N-(4-amino-3-chlorophenyl)-1-methylimidazole-4-sulfonamide
CID 55068329
N-(3-hydroxy-4-methylphenyl)-1-methylimidazole-4-sulfonamide
CID 64794060
N-[4-(bromomethyl)phenyl]-1-methylimidazole-4-sulfonamide
CID 114296733
N-(4-amino-2-fluorophenyl)-1-methylimidazole-4-sulfonamide
CID 62375279

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide (CID 104781031) is N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)Nc2ccc(F)c(C#CCN)c2)c1.
What is the InChIKey of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is PNFPIFUDJIBDGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN4O2S/c1-18-8-13(16-9-18)21(19,20)17-11-4-5-12(14)10(7-11)3-2-6-15/h4-5,7-9,17H,6,15H2,1H3.
What are the key properties of N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide?
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 308.34 g/mol, XLogP of 0.67, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 104781031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).