4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

C27H33F2NO6S — CID 58623066

IUPAC4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)cc2)cc1
InChIInChI=1S/C27H33F2NO6S/c1-26(28,29)14-13-20-5-7-21(8-6-20)22-9-11-23(12-10-22)37(32,33)27(15-18-34-19-16-27)25(31)30-36-24-4-2-3-17-35-24/h5-12,24H,2-4,13-19H2,1H3,(H,30,31)
InChIKeyMPMPQFTZWLDLAV-UHFFFAOYSA-N
MW537.63 g/mol
LogP4.84
Rot. Bonds9

About 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide

4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (PubChem CID 58623066) has the molecular formula C27H33F2NO6S and a molecular weight of 537.63 g/mol. Its IUPAC name is 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.

Molecular Properties

Compound Name4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
PubChem CID58623066
Molecular FormulaC27H33F2NO6S
Molecular Weight537.63 g/mol
Exact Mass537.20
IUPAC Name4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide
SMILESCC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)cc2)cc1
InChIInChI=1S/C27H33F2NO6S/c1-26(28,29)14-13-20-5-7-21(8-6-20)22-9-11-23(12-10-22)37(32,33)27(15-18-34-19-16-27)25(31)30-36-24-4-2-3-17-35-24/h5-12,24H,2-4,13-19H2,1H3,(H,30,31)
InChIKeyMPMPQFTZWLDLAV-UHFFFAOYSA-N
XLogP4.84
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The IUPAC name of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide (CID 58623066) is 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide.
What is the SMILES notation for 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The canonical SMILES for 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is CC(F)(F)CCc1ccc(-c2ccc(S(=O)(=O)C3(C(=O)NOC4CCCCO4)CCOCC3)cc2)cc1.
What is the InChIKey of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
The InChIKey is MPMPQFTZWLDLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F2NO6S/c1-26(28,29)14-13-20-5-7-21(8-6-20)22-9-11-23(12-10-22)37(32,33)27(15-18-34-19-16-27)25(31)30-36-24-4-2-3-17-35-24/h5-12,24H,2-4,13-19H2,1H3,(H,30,31).
What are the key properties of 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide?
4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide has a molecular weight of 537.63 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(3,3-difluorobutyl)phenyl]phenyl]sulfonyl-N-(oxan-2-yloxy)oxane-4-carboxamide is sourced from PubChem (CID 58623066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).