4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide

C16H16FN5O2S — CID 46947086

IUPAC4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C16H16FN5O2S/c17-13-3-1-12(2-4-13)10-22-11-15(20-21-22)9-19-25(23,24)16-7-5-14(18)6-8-16/h1-8,11,19H,9-10,18H2
InChIKeyGMWYUHWGSSHWKO-UHFFFAOYSA-N
MW361.40 g/mol
LogP1.53
Rot. Bonds6

About 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide

4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide (PubChem CID 46947086) has the molecular formula C16H16FN5O2S and a molecular weight of 361.40 g/mol. Its IUPAC name is 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
PubChem CID46947086
Molecular FormulaC16H16FN5O2S
Molecular Weight361.40 g/mol
Exact Mass361.10
IUPAC Name4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide
SMILESNc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1
InChIInChI=1S/C16H16FN5O2S/c17-13-3-1-12(2-4-13)10-22-11-15(20-21-22)9-19-25(23,24)16-7-5-14(18)6-8-16/h1-8,11,19H,9-10,18H2
InChIKeyGMWYUHWGSSHWKO-UHFFFAOYSA-N
XLogP1.53
TPSA102.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide (CID 46947086) is 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide is Nc1ccc(S(=O)(=O)NCc2cn(Cc3ccc(F)cc3)nn2)cc1.
What is the InChIKey of 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
The InChIKey is GMWYUHWGSSHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5O2S/c17-13-3-1-12(2-4-13)10-22-11-15(20-21-22)9-19-25(23,24)16-7-5-14(18)6-8-16/h1-8,11,19H,9-10,18H2.
What are the key properties of 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide?
4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide has a molecular weight of 361.40 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[[1-[(4-fluorophenyl)methyl]triazol-4-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 46947086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).