2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea

C12H15FN4O3S — CID 116529603

IUPAC2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
SMILESNCC#Cc1ccc(S(=O)(=O)NCCNC(N)=O)c(F)c1
InChIInChI=1S/C12H15FN4O3S/c13-10-8-9(2-1-5-14)3-4-11(10)21(19,20)17-7-6-16-12(15)18/h3-4,8,17H,5-7,14H2,(H3,15,16,18)
InChIKeyIGURFBFHAHILJI-UHFFFAOYSA-N
MW314.34 g/mol
LogP-0.92
Rot. Bonds5

About 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea

2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea (PubChem CID 116529603) has the molecular formula C12H15FN4O3S and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea.

Molecular Properties

Compound Name2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
PubChem CID116529603
Molecular FormulaC12H15FN4O3S
Molecular Weight314.34 g/mol
Exact Mass314.08
IUPAC Name2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea
SMILESNCC#Cc1ccc(S(=O)(=O)NCCNC(N)=O)c(F)c1
InChIInChI=1S/C12H15FN4O3S/c13-10-8-9(2-1-5-14)3-4-11(10)21(19,20)17-7-6-16-12(15)18/h3-4,8,17H,5-7,14H2,(H3,15,16,18)
InChIKeyIGURFBFHAHILJI-UHFFFAOYSA-N
XLogP-0.92
TPSA127.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]acetamide
CID 116529248
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 116529303
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 116529485
4-(3-aminoprop-1-ynyl)-N-(2,2-dimethylbutyl)-2-fluorobenzenesulfonamide
CID 103464034
4-[2-(carbamoylamino)ethylsulfamoyl]-3-fluorobenzoic acid
CID 83116387
4-(3-aminoprop-1-ynyl)-2-fluoro-N-[2-(methanesulfonamido)ethyl]benzamide
CID 60822006
4-(3-aminoprop-1-ynyl)-2-fluoro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 116529228
[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]urea
CID 60814279
2-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(3-methylsulfanylpropyl)benzenesulfonamide
CID 116529124
N-[2-(carbamoylamino)ethyl]-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzamide
CID 83114949
N-(2,2-dimethylpropyl)-2-fluoro-4-(3-hydroxyprop-1-ynyl)benzenesulfonamide
CID 116529048
methyl 2-[[2-fluoro-4-(3-hydroxyprop-1-ynyl)phenyl]sulfonylamino]acetate
CID 116528933

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea?
The IUPAC name of 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea (CID 116529603) is 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea.
What is the SMILES notation for 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea?
The canonical SMILES for 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea is NCC#Cc1ccc(S(=O)(=O)NCCNC(N)=O)c(F)c1.
What is the InChIKey of 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea?
The InChIKey is IGURFBFHAHILJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN4O3S/c13-10-8-9(2-1-5-14)3-4-11(10)21(19,20)17-7-6-16-12(15)18/h3-4,8,17H,5-7,14H2,(H3,15,16,18).
What are the key properties of 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea?
2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea has a molecular weight of 314.34 g/mol, XLogP of -0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-aminoprop-1-ynyl)-2-fluorophenyl]sulfonylamino]ethylurea is sourced from PubChem (CID 116529603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).