[6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C27H27F2NO5S — CID 18188653

IUPAC[6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCCOCCc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C27H27F2NO5S/c1-2-3-13-33-14-12-18-6-4-7-20(15-18)26-22-16-19(17-36(30,31)32)10-11-21(22)25-23(34-26)8-5-9-24(25)35-27(28)29/h2,4-11,15-16,26-27H,1,3,12-14,17H2,(H2,30,31,32)
InChIKeyBFBKVTAFFPUUHX-UHFFFAOYSA-N
MW515.58 g/mol
LogP5.36
Rot. Bonds11

About [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18188653) has the molecular formula C27H27F2NO5S and a molecular weight of 515.58 g/mol. Its IUPAC name is [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18188653
Molecular FormulaC27H27F2NO5S
Molecular Weight515.58 g/mol
Exact Mass515.16
IUPAC Name[6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCCOCCc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1
InChIInChI=1S/C27H27F2NO5S/c1-2-3-13-33-14-12-18-6-4-7-20(15-18)26-22-16-19(17-36(30,31)32)10-11-21(22)25-23(34-26)8-5-9-24(25)35-27(28)29/h2,4-11,15-16,26-27H,1,3,12-14,17H2,(H2,30,31,32)
InChIKeyBFBKVTAFFPUUHX-UHFFFAOYSA-N
XLogP5.36
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18188653) is [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCCOCCc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(CS(N)(=O)=O)cc32)c1.
What is the InChIKey of [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is BFBKVTAFFPUUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2NO5S/c1-2-3-13-33-14-12-18-6-4-7-20(15-18)26-22-16-19(17-36(30,31)32)10-11-21(22)25-23(34-26)8-5-9-24(25)35-27(28)29/h2,4-11,15-16,26-27H,1,3,12-14,17H2,(H2,30,31,32).
What are the key properties of [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 515.58 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[3-(2-but-3-enoxyethyl)phenyl]-1-(difluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18188653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).