N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide

C20H19F2NO3S — CID 99789480

IUPACN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NC[C@@H]1Cc2ccccc21)C1=Cc2ccc(OC(F)F)cc2CC1
InChIInChI=1S/C20H19F2NO3S/c21-20(22)26-17-7-5-14-11-18(8-6-13(14)10-17)27(24,25)23-12-16-9-15-3-1-2-4-19(15)16/h1-5,7,10-11,16,20,23H,6,8-9,12H2/t16-/m0/s1
InChIKeyLJBNCFAWFCOBNS-INIZCTEOSA-N
MW391.44 g/mol
LogP3.83
Rot. Bonds6

About N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide

N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide (PubChem CID 99789480) has the molecular formula C20H19F2NO3S and a molecular weight of 391.44 g/mol. Its IUPAC name is N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide
PubChem CID99789480
Molecular FormulaC20H19F2NO3S
Molecular Weight391.44 g/mol
Exact Mass391.11
IUPAC NameN-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide
SMILESO=S(=O)(NC[C@@H]1Cc2ccccc21)C1=Cc2ccc(OC(F)F)cc2CC1
InChIInChI=1S/C20H19F2NO3S/c21-20(22)26-17-7-5-14-11-18(8-6-13(14)10-17)27(24,25)23-12-16-9-15-3-1-2-4-19(15)16/h1-5,7,10-11,16,20,23H,6,8-9,12H2/t16-/m0/s1
InChIKeyLJBNCFAWFCOBNS-INIZCTEOSA-N
XLogP3.83
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide?
The IUPAC name of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide (CID 99789480) is N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide.
What is the SMILES notation for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide?
The canonical SMILES for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide is O=S(=O)(NC[C@@H]1Cc2ccccc21)C1=Cc2ccc(OC(F)F)cc2CC1.
What is the InChIKey of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide?
The InChIKey is LJBNCFAWFCOBNS-INIZCTEOSA-N. The full InChI is InChI=1S/C20H19F2NO3S/c21-20(22)26-17-7-5-14-11-18(8-6-13(14)10-17)27(24,25)23-12-16-9-15-3-1-2-4-19(15)16/h1-5,7,10-11,16,20,23H,6,8-9,12H2/t16-/m0/s1.
What are the key properties of N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide?
N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide has a molecular weight of 391.44 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(7R)-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]-6-(difluoromethoxy)-3,4-dihydronaphthalene-2-sulfonamide is sourced from PubChem (CID 99789480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).