N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

C18H16F3NO4S — CID 10222557

IUPACN-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCC1Oc2cccc(OC(F)(F)F)c2-c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C18H16F3NO4S/c1-3-5-14-13-10-11(22-27(2,23)24)8-9-12(13)17-15(25-14)6-4-7-16(17)26-18(19,20)21/h3-4,6-10,14,22H,1,5H2,2H3
InChIKeyPCTLIOPWRDDIHL-UHFFFAOYSA-N
MW399.39 g/mol
LogP4.63
Rot. Bonds5

About N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide

N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (PubChem CID 10222557) has the molecular formula C18H16F3NO4S and a molecular weight of 399.39 g/mol. Its IUPAC name is N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
PubChem CID10222557
Molecular FormulaC18H16F3NO4S
Molecular Weight399.39 g/mol
Exact Mass399.08
IUPAC NameN-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide
SMILESC=CCC1Oc2cccc(OC(F)(F)F)c2-c2ccc(NS(C)(=O)=O)cc21
InChIInChI=1S/C18H16F3NO4S/c1-3-5-14-13-10-11(22-27(2,23)24)8-9-12(13)17-15(25-14)6-4-7-16(17)26-18(19,20)21/h3-4,6-10,14,22H,1,5H2,2H3
InChIKeyPCTLIOPWRDDIHL-UHFFFAOYSA-N
XLogP4.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.39
LogP ≤ 54.63
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 N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The IUPAC name of N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide (CID 10222557) is N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide.
What is the SMILES notation for N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The canonical SMILES for N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is C=CCC1Oc2cccc(OC(F)(F)F)c2-c2ccc(NS(C)(=O)=O)cc21.
What is the InChIKey of N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
The InChIKey is PCTLIOPWRDDIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO4S/c1-3-5-14-13-10-11(22-27(2,23)24)8-9-12(13)17-15(25-14)6-4-7-16(17)26-18(19,20)21/h3-4,6-10,14,22H,1,5H2,2H3.
What are the key properties of N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide?
N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide has a molecular weight of 399.39 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-prop-2-enyl-1-(trifluoromethoxy)-6H-benzo[c]chromen-8-yl]methanesulfonamide is sourced from PubChem (CID 10222557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).