4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

C27H33F2NO6S — CID 58623258

IUPAC4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H33F2NO6S/c28-24(29)5-3-4-20-7-9-21(10-8-20)22-11-13-23(14-12-22)37(32,33)27(15-18-34-19-16-27)26(31)30-36-25-6-1-2-17-35-25/h7-14,24-25H,1-6,15-19H2,(H,30,31)
InChIKeyLOPHNITZUNTECD-UHFFFAOYSA-N
MW537.63 g/mol
LogP4.84
Rot. Bonds10

About 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (PubChem CID 58623258) has the molecular formula C27H33F2NO6S and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
PubChem CID58623258
Molecular FormulaC27H33F2NO6S
Molecular Weight537.63 g/mol
Exact Mass537.20
IUPAC Name4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESO=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1
InChIInChI=1S/C27H33F2NO6S/c28-24(29)5-3-4-20-7-9-21(10-8-20)22-11-13-23(14-12-22)37(32,33)27(15-18-34-19-16-27)26(31)30-36-25-6-1-2-17-35-25/h7-14,24-25H,1-6,15-19H2,(H,30,31)
InChIKeyLOPHNITZUNTECD-UHFFFAOYSA-N
XLogP4.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.63
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (CID 58623258) is 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is O=C(NOC1CCCCO1)C1(S(=O)(=O)c2ccc(-c3ccc(CCCC(F)F)cc3)cc2)CCOCC1.
What is the InChIKey of 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The InChIKey is LOPHNITZUNTECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO6S/c28-24(29)5-3-4-20-7-9-21(10-8-20)22-11-13-23(14-12-22)37(32,33)27(15-18-34-19-16-27)26(31)30-36-25-6-1-2-17-35-25/h7-14,24-25H,1-6,15-19H2,(H,30,31).
What are the key properties of 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 4.84, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(4,4-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is sourced from PubChem (CID 58623258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).