7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine

C24H24F5NO3S2 — CID 142966893

IUPAC7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine
SMILESC=CCN1OSCCC2CC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC21
InChIInChI=1S/C24H24F5NO3S2/c1-2-12-30-22-9-11-23(15-16(22)10-13-34-33-30,20-14-18(25)5-8-21(20)26)35(31,32)19-6-3-17(4-7-19)24(27,28)29/h2-8,14,16,22H,1,9-13,15H2
InChIKeyCLRQXDIVQUWLPC-UHFFFAOYSA-N
MW533.58 g/mol
LogP6.29
Rot. Bonds5

About 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine

7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine (PubChem CID 142966893) has the molecular formula C24H24F5NO3S2 and a molecular weight of 533.58 g/mol. Its IUPAC name is 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine.

Molecular Properties

Compound Name7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine
PubChem CID142966893
Molecular FormulaC24H24F5NO3S2
Molecular Weight533.58 g/mol
Exact Mass533.11
IUPAC Name7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine
SMILESC=CCN1OSCCC2CC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC21
InChIInChI=1S/C24H24F5NO3S2/c1-2-12-30-22-9-11-23(15-16(22)10-13-34-33-30,20-14-18(25)5-8-21(20)26)35(31,32)19-6-3-17(4-7-19)24(27,28)29/h2-8,14,16,22H,1,9-13,15H2
InChIKeyCLRQXDIVQUWLPC-UHFFFAOYSA-N
XLogP6.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

Analyze 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine?
The IUPAC name of 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine (CID 142966893) is 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine.
What is the SMILES notation for 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine?
The canonical SMILES for 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine is C=CCN1OSCCC2CC(c3cc(F)ccc3F)(S(=O)(=O)c3ccc(C(F)(F)F)cc3)CCC21.
What is the InChIKey of 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine?
The InChIKey is CLRQXDIVQUWLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F5NO3S2/c1-2-12-30-22-9-11-23(15-16(22)10-13-34-33-30,20-14-18(25)5-8-21(20)26)35(31,32)19-6-3-17(4-7-19)24(27,28)29/h2-8,14,16,22H,1,9-13,15H2.
What are the key properties of 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine?
7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine has a molecular weight of 533.58 g/mol, XLogP of 6.29, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,5-difluorophenyl)-1-prop-2-enyl-7-[4-(trifluoromethyl)phenyl]sulfonyl-5,5a,6,8,9,9a-hexahydro-4H-benzo[e][1,2,7]oxathiazepine is sourced from PubChem (CID 142966893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).