3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

C23H20F2N2O7S2 — CID 70027760

IUPAC3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
SMILESCS(=O)(=O)N(C(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2)S(C)(=O)=O
InChIInChI=1S/C23H20F2N2O7S2/c1-35(29,30)27(36(2,31)32)23(28)26-15-11-12-16-17(13-15)21(14-7-4-3-5-8-14)33-18-9-6-10-19(20(16)18)34-22(24)25/h3-13,21-22H,1-2H3,(H,26,28)
InChIKeyQESFDHCZEPNUEU-UHFFFAOYSA-N
MW538.55 g/mol
LogP4.19
Rot. Bonds6

About 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea

3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (PubChem CID 70027760) has the molecular formula C23H20F2N2O7S2 and a molecular weight of 538.55 g/mol. Its IUPAC name is 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.

Molecular Properties

Compound Name3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
PubChem CID70027760
Molecular FormulaC23H20F2N2O7S2
Molecular Weight538.55 g/mol
Exact Mass538.07
IUPAC Name3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea
SMILESCS(=O)(=O)N(C(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2)S(C)(=O)=O
InChIInChI=1S/C23H20F2N2O7S2/c1-35(29,30)27(36(2,31)32)23(28)26-15-11-12-16-17(13-15)21(14-7-4-3-5-8-14)33-18-9-6-10-19(20(16)18)34-22(24)25/h3-13,21-22H,1-2H3,(H,26,28)
InChIKeyQESFDHCZEPNUEU-UHFFFAOYSA-N
XLogP4.19
TPSA119.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?
The IUPAC name of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea (CID 70027760) is 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea.
What is the SMILES notation for 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?
The canonical SMILES for 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is CS(=O)(=O)N(C(=O)Nc1ccc2c(c1)C(c1ccccc1)Oc1cccc(OC(F)F)c1-2)S(C)(=O)=O.
What is the InChIKey of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?
The InChIKey is QESFDHCZEPNUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O7S2/c1-35(29,30)27(36(2,31)32)23(28)26-15-11-12-16-17(13-15)21(14-7-4-3-5-8-14)33-18-9-6-10-19(20(16)18)34-22(24)25/h3-13,21-22H,1-2H3,(H,26,28).
What are the key properties of 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea?
3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea has a molecular weight of 538.55 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(difluoromethoxy)-6-phenyl-6H-benzo[c]chromen-8-yl]-1,1-bis(methylsulfonyl)urea is sourced from PubChem (CID 70027760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).