N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide

C23H18ClFN2O4S — CID 59692035

IUPACN-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H18ClFN2O4S/c1-32(29,30)27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)31-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11,27H,12,26H2,1H3
InChIKeyQFRWMGXIDXJBRJ-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.75
Rot. Bonds6

About N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide

N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide (PubChem CID 59692035) has the molecular formula C23H18ClFN2O4S and a molecular weight of 472.93 g/mol. Its IUPAC name is N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
PubChem CID59692035
Molecular FormulaC23H18ClFN2O4S
Molecular Weight472.93 g/mol
Exact Mass472.07
IUPAC NameN-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide
SMILESCS(=O)(=O)NCc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H18ClFN2O4S/c1-32(29,30)27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)31-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11,27H,12,26H2,1H3
InChIKeyQFRWMGXIDXJBRJ-UHFFFAOYSA-N
XLogP4.75
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.75
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-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The IUPAC name of N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide (CID 59692035) is N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The canonical SMILES for N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide is CS(=O)(=O)NCc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1.
What is the InChIKey of N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
The InChIKey is QFRWMGXIDXJBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O4S/c1-32(29,30)27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)31-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11,27H,12,26H2,1H3.
What are the key properties of N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide?
N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide has a molecular weight of 472.93 g/mol, XLogP of 4.75, 6 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-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfonamide is sourced from PubChem (CID 59692035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).