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

C28H28Cl2N2O5S — CID 59788866

IUPACN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCCCN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C28H28Cl2N2O5S/c1-3-11-32(12-13-33)17-24-22-9-7-19(18-5-4-6-21(14-18)31-38(2,35)36)15-26(22)37-28(24)27(34)23-10-8-20(29)16-25(23)30/h4-10,14-16,31,33H,3,11-13,17H2,1-2H3
InChIKeyDDPVEPKIVVNFLP-UHFFFAOYSA-N
MW575.51 g/mol
LogP6.21
Rot. Bonds11

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

N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide (PubChem CID 59788866) has the molecular formula C28H28Cl2N2O5S and a molecular weight of 575.51 g/mol. Its IUPAC name is N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
PubChem CID59788866
Molecular FormulaC28H28Cl2N2O5S
Molecular Weight575.51 g/mol
Exact Mass574.11
IUPAC NameN-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide
SMILESCCCN(CCO)Cc1c(C(=O)c2ccc(Cl)cc2Cl)oc2cc(-c3cccc(NS(C)(=O)=O)c3)ccc12
InChIInChI=1S/C28H28Cl2N2O5S/c1-3-11-32(12-13-33)17-24-22-9-7-19(18-5-4-6-21(14-18)31-38(2,35)36)15-26(22)37-28(24)27(34)23-10-8-20(29)16-25(23)30/h4-10,14-16,31,33H,3,11-13,17H2,1-2H3
InChIKeyDDPVEPKIVVNFLP-UHFFFAOYSA-N
XLogP6.21
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.51
LogP ≤ 56.21
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(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide (CID 59788866) is N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide is CCCN(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(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
The InChIKey is DDPVEPKIVVNFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O5S/c1-3-11-32(12-13-33)17-24-22-9-7-19(18-5-4-6-21(14-18)31-38(2,35)36)15-26(22)37-28(24)27(34)23-10-8-20(29)16-25(23)30/h4-10,14-16,31,33H,3,11-13,17H2,1-2H3.
What are the key properties of N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide?
N-[3-[2-(2,4-dichlorobenzoyl)-3-[[2-hydroxyethyl(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide has a molecular weight of 575.51 g/mol, XLogP of 6.21, 11 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(propyl)amino]methyl]-1-benzofuran-6-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59788866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).