4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

C22H25F2NO5S — CID 11744636

IUPAC4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C22H25F2NO5S/c1-21(23,24)11-10-16-2-4-17(5-3-16)18-6-8-19(9-7-18)31(28,29)22(20(26)25-27)12-14-30-15-13-22/h2-9,27H,10-15H2,1H3,(H,25,26)
InChIKeyFUDAIGWPCOCNAA-UHFFFAOYSA-N
MW453.51 g/mol
LogP3.77
Rot. Bonds7

About 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide

4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (PubChem CID 11744636) has the molecular formula C22H25F2NO5S and a molecular weight of 453.51 g/mol. Its IUPAC name is 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
PubChem CID11744636
Molecular FormulaC22H25F2NO5S
Molecular Weight453.51 g/mol
Exact Mass453.14
IUPAC Name4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1
InChIInChI=1S/C22H25F2NO5S/c1-21(23,24)11-10-16-2-4-17(5-3-16)18-6-8-19(9-7-18)31(28,29)22(20(26)25-27)12-14-30-15-13-22/h2-9,27H,10-15H2,1H3,(H,25,26)
InChIKeyFUDAIGWPCOCNAA-UHFFFAOYSA-N
XLogP3.77
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.51
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide (CID 11744636) is 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is CC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NO)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
The InChIKey is FUDAIGWPCOCNAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO5S/c1-21(23,24)11-10-16-2-4-17(5-3-16)18-6-8-19(9-7-18)31(28,29)22(20(26)25-27)12-14-30-15-13-22/h2-9,27H,10-15H2,1H3,(H,25,26).
What are the key properties of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide?
4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide has a molecular weight of 453.51 g/mol, XLogP of 3.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-hydroxyoxane-4-carboxamide is sourced from PubChem (CID 11744636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).