4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline

C12H16FN3O3S — CID 114816543

IUPAC4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
SMILESCOCCNS(=O)(=O)Nc1ccc(C#CCN)c(F)c1
InChIInChI=1S/C12H16FN3O3S/c1-19-8-7-15-20(17,18)16-11-5-4-10(3-2-6-14)12(13)9-11/h4-5,9,15-16H,6-8,14H2,1H3
InChIKeyPLZGIOADICGEMV-UHFFFAOYSA-N
MW301.34 g/mol
LogP0.03
Rot. Bonds6

About 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline

4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline (PubChem CID 114816543) has the molecular formula C12H16FN3O3S and a molecular weight of 301.34 g/mol. Its IUPAC name is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline.

Molecular Properties

Compound Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
PubChem CID114816543
Molecular FormulaC12H16FN3O3S
Molecular Weight301.34 g/mol
Exact Mass301.09
IUPAC Name4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline
SMILESCOCCNS(=O)(=O)Nc1ccc(C#CCN)c(F)c1
InChIInChI=1S/C12H16FN3O3S/c1-19-8-7-15-20(17,18)16-11-5-4-10(3-2-6-14)12(13)9-11/h4-5,9,15-16H,6-8,14H2,1H3
InChIKeyPLZGIOADICGEMV-UHFFFAOYSA-N
XLogP0.03
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 50.03
H-Bond Donors ≤ 53
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

3-(3-aminoprop-1-ynyl)-4-chloro-N-(2-methoxyethylsulfamoyl)aniline
CID 114816545
N-[4-(3-aminoprop-1-ynyl)-3-fluorophenyl]ethanesulfonamide
CID 65437288
2-fluoro-4-(2-methoxyethylsulfamoylamino)benzoic acid
CID 114002122
4-(3-aminoprop-1-ynyl)-2-ethyl-N-(2-methoxyethylsulfamoyl)aniline
CID 114816553
4-bromo-1-N-(2-methoxyethylsulfamoyl)benzene-1,3-diamine
CID 114814198
3-fluoro-4-(3-hydroxyprop-1-ynyl)-N-(2-methoxyethyl)benzenesulfonamide
CID 107650446
2-methoxy-4-N-(2-methoxyethylsulfamoyl)benzene-1,4-diamine
CID 114815986
methyl N-[[4-(3-aminoprop-1-ynyl)-3-methylphenyl]sulfamoyl]carbamate
CID 114465787
N-[3-(3-aminoprop-1-ynyl)-4-fluorophenyl]-2-methylpropane-2-sulfonamide
CID 104781063
3-[5-chloro-2-(2-methoxyethylsulfamoylamino)phenyl]prop-2-yn-1-ol
CID 114816474
4-(3-aminoprop-1-ynyl)-N-butyl-3-fluorobenzenesulfonamide
CID 107652419
2-(3-aminoprop-1-ynyl)-5-chloro-N-(propylsulfamoyl)aniline
CID 114812221

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline?
The IUPAC name of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline (CID 114816543) is 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline.
What is the SMILES notation for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline?
The canonical SMILES for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline is COCCNS(=O)(=O)Nc1ccc(C#CCN)c(F)c1.
What is the InChIKey of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline?
The InChIKey is PLZGIOADICGEMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN3O3S/c1-19-8-7-15-20(17,18)16-11-5-4-10(3-2-6-14)12(13)9-11/h4-5,9,15-16H,6-8,14H2,1H3.
What are the key properties of 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline?
4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline has a molecular weight of 301.34 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminoprop-1-ynyl)-3-fluoro-N-(2-methoxyethylsulfamoyl)aniline is sourced from PubChem (CID 114816543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).