N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide

C22H16F2N2O4S — CID 59691865

IUPACN-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4F)oc3c2)c1
InChIInChI=1S/C22H16F2N2O4S/c1-31(28,29)26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)30-22(20(17)25)21(27)16-8-6-14(23)11-18(16)24/h2-11,26H,25H2,1H3
InChIKeyDGKHRVSFLRZZFV-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.56
Rot. Bonds5

About N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide

N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide (PubChem CID 59691865) has the molecular formula C22H16F2N2O4S and a molecular weight of 442.44 g/mol. Its IUPAC name is N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
PubChem CID59691865
Molecular FormulaC22H16F2N2O4S
Molecular Weight442.44 g/mol
Exact Mass442.08
IUPAC NameN-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4F)oc3c2)c1
InChIInChI=1S/C22H16F2N2O4S/c1-31(28,29)26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)30-22(20(17)25)21(27)16-8-6-14(23)11-18(16)24/h2-11,26H,25H2,1H3
InChIKeyDGKHRVSFLRZZFV-UHFFFAOYSA-N
XLogP4.56
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide (CID 59691865) is N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4F)oc3c2)c1.
What is the InChIKey of N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The InChIKey is DGKHRVSFLRZZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F2N2O4S/c1-31(28,29)26-15-4-2-3-12(9-15)13-5-7-17-19(10-13)30-22(20(17)25)21(27)16-8-6-14(23)11-18(16)24/h2-11,26H,25H2,1H3.
What are the key properties of N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide?
N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide has a molecular weight of 442.44 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-2-(2,4-difluorobenzoyl)-1-benzofuran-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59691865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).