N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

C18H18FN5O3S — CID 78856391

IUPACN-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCNS(=O)(=O)c2ccccc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN5O3S/c1-13-17(22-23-24(13)15-9-7-14(19)8-10-15)18(25)20-11-12-21-28(26,27)16-5-3-2-4-6-16/h2-10,21H,11-12H2,1H3,(H,20,25)
InChIKeySIYDUJUSKYLVAZ-UHFFFAOYSA-N
MW403.44 g/mol
LogP1.42
Rot. Bonds7

About N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide

N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 78856391) has the molecular formula C18H18FN5O3S and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID78856391
Molecular FormulaC18H18FN5O3S
Molecular Weight403.44 g/mol
Exact Mass403.11
IUPAC NameN-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)NCCNS(=O)(=O)c2ccccc2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C18H18FN5O3S/c1-13-17(22-23-24(13)15-9-7-14(19)8-10-15)18(25)20-11-12-21-28(26,27)16-5-3-2-4-6-16/h2-10,21H,11-12H2,1H3,(H,20,25)
InChIKeySIYDUJUSKYLVAZ-UHFFFAOYSA-N
XLogP1.42
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.42
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 78856391) is N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)NCCNS(=O)(=O)c2ccccc2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is SIYDUJUSKYLVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O3S/c1-13-17(22-23-24(13)15-9-7-14(19)8-10-15)18(25)20-11-12-21-28(26,27)16-5-3-2-4-6-16/h2-10,21H,11-12H2,1H3,(H,20,25).
What are the key properties of N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 403.44 g/mol, XLogP of 1.42, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(benzenesulfonamido)ethyl]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 78856391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).