N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide

C28H27Br2NO7S2 — CID 59106086

IUPACN-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide
SMILESCCCN(Cc1ccc2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CC)oc2c1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H27Br2NO7S2/c1-4-12-31(40(36,37)20-9-7-19(8-10-20)39(3,34)35)16-17-6-11-21-25(13-17)38-24(5-2)26(21)27(32)18-14-22(29)28(33)23(30)15-18/h6-11,13-15,33H,4-5,12,16H2,1-3H3
InChIKeyUSPSDPUYJDGTMI-UHFFFAOYSA-N
MW713.47 g/mol
LogP6.46
Rot. Bonds10

About N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide

N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide (PubChem CID 59106086) has the molecular formula C28H27Br2NO7S2 and a molecular weight of 713.47 g/mol. Its IUPAC name is N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide
PubChem CID59106086
Molecular FormulaC28H27Br2NO7S2
Molecular Weight713.47 g/mol
Exact Mass710.96
IUPAC NameN-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide
SMILESCCCN(Cc1ccc2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CC)oc2c1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C28H27Br2NO7S2/c1-4-12-31(40(36,37)20-9-7-19(8-10-20)39(3,34)35)16-17-6-11-21-25(13-17)38-24(5-2)26(21)27(32)18-14-22(29)28(33)23(30)15-18/h6-11,13-15,33H,4-5,12,16H2,1-3H3
InChIKeyUSPSDPUYJDGTMI-UHFFFAOYSA-N
XLogP6.46
TPSA121.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.47
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide?
The IUPAC name of N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide (CID 59106086) is N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide.
What is the SMILES notation for N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide?
The canonical SMILES for N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide is CCCN(Cc1ccc2c(C(=O)c3cc(Br)c(O)c(Br)c3)c(CC)oc2c1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide?
The InChIKey is USPSDPUYJDGTMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Br2NO7S2/c1-4-12-31(40(36,37)20-9-7-19(8-10-20)39(3,34)35)16-17-6-11-21-25(13-17)38-24(5-2)26(21)27(32)18-14-22(29)28(33)23(30)15-18/h6-11,13-15,33H,4-5,12,16H2,1-3H3.
What are the key properties of N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide?
N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide has a molecular weight of 713.47 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]methyl]-4-methylsulfonyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 59106086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).