4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide

C12H16FN5O2S — CID 106077035

IUPAC4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)NCCCn2ccnn2)c(F)c1
InChIInChI=1S/C12H16FN5O2S/c13-11-8-10(9-14)2-3-12(11)21(19,20)16-4-1-6-18-7-5-15-17-18/h2-3,5,7-8,16H,1,4,6,9,14H2
InChIKeyYIMLCDRPAOPJJD-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.24
Rot. Bonds7

About 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide

4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide (PubChem CID 106077035) has the molecular formula C12H16FN5O2S and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
PubChem CID106077035
Molecular FormulaC12H16FN5O2S
Molecular Weight313.36 g/mol
Exact Mass313.10
IUPAC Name4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
SMILESNCc1ccc(S(=O)(=O)NCCCn2ccnn2)c(F)c1
InChIInChI=1S/C12H16FN5O2S/c13-11-8-10(9-14)2-3-12(11)21(19,20)16-4-1-6-18-7-5-15-17-18/h2-3,5,7-8,16H,1,4,6,9,14H2
InChIKeyYIMLCDRPAOPJJD-UHFFFAOYSA-N
XLogP0.24
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]benzenesulfonamide
CID 106077026
4-bromo-2-fluoro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 116528824
2-(aminomethyl)-5-fluoro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077186
5-(aminomethyl)-2-bromo-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
CID 106077061
5-(aminomethyl)-2-methyl-N-[3-(triazol-1-yl)propyl]thiophene-3-sulfonamide
CID 106077042
4-(aminomethyl)-2-fluoro-N-(4-methoxybutyl)benzenesulfonamide
CID 106054066
5-(aminomethyl)-2,3-dimethyl-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 106077256
4-amino-N-[2-(triazol-1-yl)ethyl]pyridine-3-sulfonamide
CID 113413216
4-(aminomethyl)-2-fluoro-N-[2-(2-methoxyethoxy)ethyl]benzenesulfonamide
CID 106051244
5-(aminomethyl)-2-methyl-N-[2-(triazol-1-yl)ethyl]thiophene-3-sulfonamide
CID 106077262
4-bromo-2-chloro-N-[2-(triazol-1-yl)ethyl]benzenesulfonamide
CID 113375159
4-(aminomethyl)-2-methoxy-N-(2-pyrazol-1-ylethyl)benzenesulfonamide
CID 106054609

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide (CID 106077035) is 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide is NCc1ccc(S(=O)(=O)NCCCn2ccnn2)c(F)c1.
What is the InChIKey of 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
The InChIKey is YIMLCDRPAOPJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FN5O2S/c13-11-8-10(9-14)2-3-12(11)21(19,20)16-4-1-6-18-7-5-15-17-18/h2-3,5,7-8,16H,1,4,6,9,14H2.
What are the key properties of 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide?
4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide has a molecular weight of 313.36 g/mol, XLogP of 0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-2-fluoro-N-[3-(triazol-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 106077035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).