1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide

C23H21F2NO5S — CID 18188616

IUPAC1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
SMILESCOc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(C(C)S(N)(=O)=O)cc32)c1
InChIInChI=1S/C23H21F2NO5S/c1-13(32(26,27)28)14-9-10-17-18(12-14)22(15-5-3-6-16(11-15)29-2)30-19-7-4-8-20(21(17)19)31-23(24)25/h3-13,22-23H,1-2H3,(H2,26,27,28)
InChIKeyULFNBAPAXJNMTJ-UHFFFAOYSA-N
MW461.49 g/mol
LogP4.79
Rot. Bonds6

About 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide

1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide (PubChem CID 18188616) has the molecular formula C23H21F2NO5S and a molecular weight of 461.49 g/mol. Its IUPAC name is 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide.

Molecular Properties

Compound Name1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
PubChem CID18188616
Molecular FormulaC23H21F2NO5S
Molecular Weight461.49 g/mol
Exact Mass461.11
IUPAC Name1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide
SMILESCOc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(C(C)S(N)(=O)=O)cc32)c1
InChIInChI=1S/C23H21F2NO5S/c1-13(32(26,27)28)14-9-10-17-18(12-14)22(15-5-3-6-16(11-15)29-2)30-19-7-4-8-20(21(17)19)31-23(24)25/h3-13,22-23H,1-2H3,(H2,26,27,28)
InChIKeyULFNBAPAXJNMTJ-UHFFFAOYSA-N
XLogP4.79
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
The IUPAC name of 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide (CID 18188616) is 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide.
What is the SMILES notation for 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
The canonical SMILES for 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide is COc1cccc(C2Oc3cccc(OC(F)F)c3-c3ccc(C(C)S(N)(=O)=O)cc32)c1.
What is the InChIKey of 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
The InChIKey is ULFNBAPAXJNMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO5S/c1-13(32(26,27)28)14-9-10-17-18(12-14)22(15-5-3-6-16(11-15)29-2)30-19-7-4-8-20(21(17)19)31-23(24)25/h3-13,22-23H,1-2H3,(H2,26,27,28).
What are the key properties of 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide?
1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide has a molecular weight of 461.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(difluoromethoxy)-6-(3-methoxyphenyl)-6H-benzo[c]chromen-8-yl]ethanesulfonamide is sourced from PubChem (CID 18188616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).