4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C22H23N7O5S — CID 177375296

IUPAC4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(CCn4nc5ccccc5n4)nn3)cc2)CCOCC1
InChIInChI=1S/C22H23N7O5S/c30-21(26-31)22(10-13-34-14-11-22)35(32,33)18-7-5-17(6-8-18)28-15-16(23-27-28)9-12-29-24-19-3-1-2-4-20(19)25-29/h1-8,15,31H,9-14H2,(H,26,30)
InChIKeySQBCWKSXQNCFJE-UHFFFAOYSA-N
MW497.54 g/mol
LogP1.08
Rot. Bonds7

About 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 177375296) has the molecular formula C22H23N7O5S and a molecular weight of 497.54 g/mol. Its IUPAC name is 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID177375296
Molecular FormulaC22H23N7O5S
Molecular Weight497.54 g/mol
Exact Mass497.15
IUPAC Name4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(CCn4nc5ccccc5n4)nn3)cc2)CCOCC1
InChIInChI=1S/C22H23N7O5S/c30-21(26-31)22(10-13-34-14-11-22)35(32,33)18-7-5-17(6-8-18)28-15-16(23-27-28)9-12-29-24-19-3-1-2-4-20(19)25-29/h1-8,15,31H,9-14H2,(H,26,30)
InChIKeySQBCWKSXQNCFJE-UHFFFAOYSA-N
XLogP1.08
TPSA154.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.54
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 177375296) is 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(-n3cc(CCn4nc5ccccc5n4)nn3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is SQBCWKSXQNCFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O5S/c30-21(26-31)22(10-13-34-14-11-22)35(32,33)18-7-5-17(6-8-18)28-15-16(23-27-28)9-12-29-24-19-3-1-2-4-20(19)25-29/h1-8,15,31H,9-14H2,(H,26,30).
What are the key properties of 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 497.54 g/mol, XLogP of 1.08, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(benzotriazol-2-yl)ethyl]triazol-1-yl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 177375296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).