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

C29H30Cl2N2O5S — CID 68507073

IUPACN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCCCN(CCOC)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C29H30Cl2N2O5S/c1-4-12-33(13-14-37-2)18-25-23-10-8-20(19-6-5-7-22(15-19)32-39(3,35)36)16-27(23)38-29(25)28(34)24-11-9-21(30)17-26(24)31/h5-11,15-17,32H,4,12-14,18H2,1-3H3
InChIKeyPDZVIFMYQYCIOI-UHFFFAOYSA-N
MW589.54 g/mol
LogP6.87
Rot. Bonds12

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

N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide (PubChem CID 68507073) has the molecular formula C29H30Cl2N2O5S and a molecular weight of 589.54 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
PubChem CID68507073
Molecular FormulaC29H30Cl2N2O5S
Molecular Weight589.54 g/mol
Exact Mass588.13
IUPAC NameN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCCCN(CCOC)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C29H30Cl2N2O5S/c1-4-12-33(13-14-37-2)18-25-23-10-8-20(19-6-5-7-22(15-19)32-39(3,35)36)16-27(23)38-29(25)28(34)24-11-9-21(30)17-26(24)31/h5-11,15-17,32H,4,12-14,18H2,1-3H3
InChIKeyPDZVIFMYQYCIOI-UHFFFAOYSA-N
XLogP6.87
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.54
LogP ≤ 56.87
H-Bond Donors ≤ 51
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-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide (CID 68507073) is N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide is CCCN(CCOC)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-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The InChIKey is PDZVIFMYQYCIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N2O5S/c1-4-12-33(13-14-37-2)18-25-23-10-8-20(19-6-5-7-22(15-19)32-39(3,35)36)16-27(23)38-29(25)28(34)24-11-9-21(30)17-26(24)31/h5-11,15-17,32H,4,12-14,18H2,1-3H3.
What are the key properties of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide has a molecular weight of 589.54 g/mol, XLogP of 6.87, 12 rotatable bonds, 1 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-methoxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 68507073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).