3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide

C23H24ClF3N2O6S — CID 118179865

IUPAC3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIInChI=1S/C23H24ClF3N2O6S/c24-18-13-17(5-6-19(18)34-15-1-3-16(4-2-15)35-23(25,26)27)36(32,33)22(20(30)29-31)8-7-21(14-22)9-11-28-12-10-21/h1-6,13,28,31H,7-12,14H2,(H,29,30)
InChIKeyMKCKIGOKGYMJOH-UHFFFAOYSA-N
MW548.97 g/mol
LogP4.60
Rot. Bonds6

About 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide

3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide (PubChem CID 118179865) has the molecular formula C23H24ClF3N2O6S and a molecular weight of 548.97 g/mol. Its IUPAC name is 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
PubChem CID118179865
Molecular FormulaC23H24ClF3N2O6S
Molecular Weight548.97 g/mol
Exact Mass548.10
IUPAC Name3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide
SMILESO=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1
InChIInChI=1S/C23H24ClF3N2O6S/c24-18-13-17(5-6-19(18)34-15-1-3-16(4-2-15)35-23(25,26)27)36(32,33)22(20(30)29-31)8-7-21(14-22)9-11-28-12-10-21/h1-6,13,28,31H,7-12,14H2,(H,29,30)
InChIKeyMKCKIGOKGYMJOH-UHFFFAOYSA-N
XLogP4.60
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.97
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide (CID 118179865) is 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide is O=C(NO)C1(S(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)c(Cl)c2)CCC2(CCNCC2)C1.
What is the InChIKey of 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is MKCKIGOKGYMJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N2O6S/c24-18-13-17(5-6-19(18)34-15-1-3-16(4-2-15)35-23(25,26)27)36(32,33)22(20(30)29-31)8-7-21(14-22)9-11-28-12-10-21/h1-6,13,28,31H,7-12,14H2,(H,29,30).
What are the key properties of 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide?
3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 548.97 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-[4-(trifluoromethoxy)phenoxy]phenyl]sulfonyl-N-hydroxy-8-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 118179865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).