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

C23H18ClFN2O3S — CID 143636937

IUPACN-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide
SMILESCS(=O)NCc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H18ClFN2O3S/c1-31(29)27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)30-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11,27H,12,26H2,1H3
InChIKeyQHBWQFFUSGAXBP-UHFFFAOYSA-N
MW456.93 g/mol
LogP5.09
Rot. Bonds6

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

N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide (PubChem CID 143636937) has the molecular formula C23H18ClFN2O3S and a molecular weight of 456.93 g/mol. Its IUPAC name is N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide.

Molecular Properties

Compound NameN-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide
PubChem CID143636937
Molecular FormulaC23H18ClFN2O3S
Molecular Weight456.93 g/mol
Exact Mass456.07
IUPAC NameN-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide
SMILESCS(=O)NCc1cccc(-c2ccc3c(N)c(C(=O)c4ccc(F)cc4Cl)oc3c2)c1
InChIInChI=1S/C23H18ClFN2O3S/c1-31(29)27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)30-23(21(18)26)22(28)17-8-6-16(25)11-19(17)24/h2-11,27H,12,26H2,1H3
InChIKeyQHBWQFFUSGAXBP-UHFFFAOYSA-N
XLogP5.09
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.93
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]methanesulfinamide?
The IUPAC name of N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide (CID 143636937) is N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide.
What is the SMILES notation for N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide?
The canonical SMILES for N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide is CS(=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]methanesulfinamide?
The InChIKey is QHBWQFFUSGAXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O3S/c1-31(29)27-12-13-3-2-4-14(9-13)15-5-7-18-20(10-15)30-23(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]methanesulfinamide?
N-[[3-[3-amino-2-(2-chloro-4-fluorobenzoyl)-1-benzofuran-6-yl]phenyl]methyl]methanesulfinamide has a molecular weight of 456.93 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]methanesulfinamide is sourced from PubChem (CID 143636937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).