2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide

C20H21F2NO4S — CID 70026446

IUPAC2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
SMILESC=CCC1Oc2cccc(OC(F)F)c2-c2ccc(C(C)(C)S(N)(=O)=O)cc21
InChIInChI=1S/C20H21F2NO4S/c1-4-6-15-14-11-12(20(2,3)28(23,24)25)9-10-13(14)18-16(26-15)7-5-8-17(18)27-19(21)22/h4-5,7-11,15,19H,1,6H2,2-3H3,(H2,23,24,25)
InChIKeyPMXSTQSDACJKGI-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.49
Rot. Bonds6

About 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide

2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide (PubChem CID 70026446) has the molecular formula C20H21F2NO4S and a molecular weight of 409.45 g/mol. Its IUPAC name is 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
PubChem CID70026446
Molecular FormulaC20H21F2NO4S
Molecular Weight409.45 g/mol
Exact Mass409.12
IUPAC Name2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide
SMILESC=CCC1Oc2cccc(OC(F)F)c2-c2ccc(C(C)(C)S(N)(=O)=O)cc21
InChIInChI=1S/C20H21F2NO4S/c1-4-6-15-14-11-12(20(2,3)28(23,24)25)9-10-13(14)18-16(26-15)7-5-8-17(18)27-19(21)22/h4-5,7-11,15,19H,1,6H2,2-3H3,(H2,23,24,25)
InChIKeyPMXSTQSDACJKGI-UHFFFAOYSA-N
XLogP4.49
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
The IUPAC name of 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide (CID 70026446) is 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide.
What is the SMILES notation for 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
The canonical SMILES for 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide is C=CCC1Oc2cccc(OC(F)F)c2-c2ccc(C(C)(C)S(N)(=O)=O)cc21.
What is the InChIKey of 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
The InChIKey is PMXSTQSDACJKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NO4S/c1-4-6-15-14-11-12(20(2,3)28(23,24)25)9-10-13(14)18-16(26-15)7-5-8-17(18)27-19(21)22/h4-5,7-11,15,19H,1,6H2,2-3H3,(H2,23,24,25).
What are the key properties of 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide?
2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide has a molecular weight of 409.45 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(difluoromethoxy)-6-prop-2-enyl-6H-benzo[c]chromen-8-yl]propane-2-sulfonamide is sourced from PubChem (CID 70026446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).