4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide

C20H20FN5O4S — CID 72696853

IUPAC4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccccc4F)nn3)cc2)CCNCC1
InChIInChI=1S/C20H20FN5O4S/c21-17-4-2-1-3-16(17)18-13-26(25-23-18)14-5-7-15(8-6-14)31(29,30)20(19(27)24-28)9-11-22-12-10-20/h1-8,13,22,28H,9-12H2,(H,24,27)
InChIKeyUNBDEHKXBWUDHK-UHFFFAOYSA-N
MW445.48 g/mol
LogP1.47
Rot. Bonds5

About 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide

4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide (PubChem CID 72696853) has the molecular formula C20H20FN5O4S and a molecular weight of 445.48 g/mol. Its IUPAC name is 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
PubChem CID72696853
Molecular FormulaC20H20FN5O4S
Molecular Weight445.48 g/mol
Exact Mass445.12
IUPAC Name4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccccc4F)nn3)cc2)CCNCC1
InChIInChI=1S/C20H20FN5O4S/c21-17-4-2-1-3-16(17)18-13-26(25-23-18)14-5-7-15(8-6-14)31(29,30)20(19(27)24-28)9-11-22-12-10-20/h1-8,13,22,28H,9-12H2,(H,24,27)
InChIKeyUNBDEHKXBWUDHK-UHFFFAOYSA-N
XLogP1.47
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The IUPAC name of 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide (CID 72696853) is 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The canonical SMILES for 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(-c4ccccc4F)nn3)cc2)CCNCC1.
What is the InChIKey of 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
The InChIKey is UNBDEHKXBWUDHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN5O4S/c21-17-4-2-1-3-16(17)18-13-26(25-23-18)14-5-7-15(8-6-14)31(29,30)20(19(27)24-28)9-11-22-12-10-20/h1-8,13,22,28H,9-12H2,(H,24,27).
What are the key properties of 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide?
4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide has a molecular weight of 445.48 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-fluorophenyl)triazol-1-yl]phenyl]sulfonyl-N-hydroxypiperidine-4-carboxamide is sourced from PubChem (CID 72696853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).