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

C26H24Cl2N2O5S — CID 59788937

IUPACN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C26H24Cl2N2O5S/c1-30(10-11-31)15-22-20-8-6-17(16-4-3-5-19(12-16)29-36(2,33)34)13-24(20)35-26(22)25(32)21-9-7-18(27)14-23(21)28/h3-9,12-14,29,31H,10-11,15H2,1-2H3
InChIKeyMUVFCGYEBPGQBK-UHFFFAOYSA-N
MW547.46 g/mol
LogP5.43
Rot. Bonds9

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

N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide (PubChem CID 59788937) has the molecular formula C26H24Cl2N2O5S and a molecular weight of 547.46 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
PubChem CID59788937
Molecular FormulaC26H24Cl2N2O5S
Molecular Weight547.46 g/mol
Exact Mass546.08
IUPAC NameN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C26H24Cl2N2O5S/c1-30(10-11-31)15-22-20-8-6-17(16-4-3-5-19(12-16)29-36(2,33)34)13-24(20)35-26(22)25(32)21-9-7-18(27)14-23(21)28/h3-9,12-14,29,31H,10-11,15H2,1-2H3
InChIKeyMUVFCGYEBPGQBK-UHFFFAOYSA-N
XLogP5.43
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.46
LogP ≤ 55.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide (CID 59788937) is N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide is CN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12.
What is the InChIKey of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The InChIKey is MUVFCGYEBPGQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24Cl2N2O5S/c1-30(10-11-31)15-22-20-8-6-17(16-4-3-5-19(12-16)29-36(2,33)34)13-24(20)35-26(22)25(32)21-9-7-18(27)14-23(21)28/h3-9,12-14,29,31H,10-11,15H2,1-2H3.
What are the key properties of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide has a molecular weight of 547.46 g/mol, XLogP of 5.43, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(methyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59788937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).