4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide

C27H24F2N2O5S — CID 18444619

IUPAC4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIInChI=1S/C27H24F2N2O5S/c1-17-5-3-4-6-25(17)37(33,34)31-26(32)24-15-21(18(2)35-24)16-30-22-11-7-19(8-12-22)20-9-13-23(14-10-20)36-27(28)29/h3-15,27,30H,16H2,1-2H3,(H,31,32)
InChIKeyVJXINEDKRIUHMH-UHFFFAOYSA-N
MW526.56 g/mol
LogP5.90
Rot. Bonds9

About 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide

4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide (PubChem CID 18444619) has the molecular formula C27H24F2N2O5S and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide.

Molecular Properties

Compound Name4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide
PubChem CID18444619
Molecular FormulaC27H24F2N2O5S
Molecular Weight526.56 g/mol
Exact Mass526.14
IUPAC Name4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1
InChIInChI=1S/C27H24F2N2O5S/c1-17-5-3-4-6-25(17)37(33,34)31-26(32)24-15-21(18(2)35-24)16-30-22-11-7-19(8-12-22)20-9-13-23(14-10-20)36-27(28)29/h3-15,27,30H,16H2,1-2H3,(H,31,32)
InChIKeyVJXINEDKRIUHMH-UHFFFAOYSA-N
XLogP5.90
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.56
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide?
The IUPAC name of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide (CID 18444619) is 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide.
What is the SMILES notation for 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide?
The canonical SMILES for 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)c1cc(CNc2ccc(-c3ccc(OC(F)F)cc3)cc2)c(C)o1.
What is the InChIKey of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide?
The InChIKey is VJXINEDKRIUHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N2O5S/c1-17-5-3-4-6-25(17)37(33,34)31-26(32)24-15-21(18(2)35-24)16-30-22-11-7-19(8-12-22)20-9-13-23(14-10-20)36-27(28)29/h3-15,27,30H,16H2,1-2H3,(H,31,32).
What are the key properties of 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide?
4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide has a molecular weight of 526.56 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(difluoromethoxy)phenyl]anilino]methyl]-5-methyl-N-(2-methylphenyl)sulfonylfuran-2-carboxamide is sourced from PubChem (CID 18444619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).