[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide

C24H20ClF2NO4S — CID 18189187

IUPAC[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCc1cc2c(cc1CS(N)(=O)=O)C(c1cccc(Cl)c1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C24H20ClF2NO4S/c1-2-5-14-11-18-19(12-16(14)13-33(28,29)30)23(15-6-3-7-17(25)10-15)31-20-8-4-9-21(22(18)20)32-24(26)27/h2-4,6-12,23-24H,1,5,13H2,(H2,28,29,30)
InChIKeyMOJFSCZPXDKGNN-UHFFFAOYSA-N
MW491.94 g/mol
LogP5.61
Rot. Bonds7

About [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide

[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 18189187) has the molecular formula C24H20ClF2NO4S and a molecular weight of 491.94 g/mol. Its IUPAC name is [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound Name[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID18189187
Molecular FormulaC24H20ClF2NO4S
Molecular Weight491.94 g/mol
Exact Mass491.08
IUPAC Name[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCc1cc2c(cc1CS(N)(=O)=O)C(c1cccc(Cl)c1)Oc1cccc(OC(F)F)c1-2
InChIInChI=1S/C24H20ClF2NO4S/c1-2-5-14-11-18-19(12-16(14)13-33(28,29)30)23(15-6-3-7-17(25)10-15)31-20-8-4-9-21(22(18)20)32-24(26)27/h2-4,6-12,23-24H,1,5,13H2,(H2,28,29,30)
InChIKeyMOJFSCZPXDKGNN-UHFFFAOYSA-N
XLogP5.61
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.94
LogP ≤ 55.61
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 [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 18189187) is [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCc1cc2c(cc1CS(N)(=O)=O)C(c1cccc(Cl)c1)Oc1cccc(OC(F)F)c1-2.
What is the InChIKey of [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is MOJFSCZPXDKGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF2NO4S/c1-2-5-14-11-18-19(12-16(14)13-33(28,29)30)23(15-6-3-7-17(25)10-15)31-20-8-4-9-21(22(18)20)32-24(26)27/h2-4,6-12,23-24H,1,5,13H2,(H2,28,29,30).
What are the key properties of [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide?
[6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 491.94 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3-chlorophenyl)-1-(difluoromethoxy)-9-prop-2-enyl-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 18189187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).