3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide

C17H13Br2NO5S — CID 91017962

IUPAC3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide
SMILESC=C1Oc2cc(S(=O)(=O)NC)ccc2C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H13Br2NO5S/c1-8-15(16(21)9-5-12(18)17(22)13(19)6-9)11-4-3-10(7-14(11)25-8)26(23,24)20-2/h3-7,15,20,22H,1H2,2H3
InChIKeyLQODEJBOZIGXKR-UHFFFAOYSA-N
MW503.17 g/mol
LogP3.70
Rot. Bonds4

About 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide

3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide (PubChem CID 91017962) has the molecular formula C17H13Br2NO5S and a molecular weight of 503.17 g/mol. Its IUPAC name is 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide.

Molecular Properties

Compound Name3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide
PubChem CID91017962
Molecular FormulaC17H13Br2NO5S
Molecular Weight503.17 g/mol
Exact Mass500.89
IUPAC Name3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide
SMILESC=C1Oc2cc(S(=O)(=O)NC)ccc2C1C(=O)c1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C17H13Br2NO5S/c1-8-15(16(21)9-5-12(18)17(22)13(19)6-9)11-4-3-10(7-14(11)25-8)26(23,24)20-2/h3-7,15,20,22H,1H2,2H3
InChIKeyLQODEJBOZIGXKR-UHFFFAOYSA-N
XLogP3.70
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.17
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-Dibromo-4-Hydroxy-Benzoyl)-2-Ethyl-Benzofuran-6-Sulfonic Acid Dimethylamide
CID 448660
3-(3,5-Dibromo-4-hydroxy-benzoyl)-2-ethyl-benzofuran-6-sulfonic acid
CID 57484442
3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-N-methyl-1-benzofuran-6-sulfonamide
CID 59106078
(3,5-Dibromo-4-hydroxyphenyl)-(2-ethyl-1-benzofuran-3-yl)methanone;4-(dipropylsulfamoyl)benzoic acid
CID 68730944
2-[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-methylbenzenesulfonamide
CID 69507618
3-[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)benzoyl]-4-methylbenzenesulfonamide
CID 69507619
[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-oxomethanesulfonamide
CID 87867722
3-(3,5-Dibromo-4-methoxybenzoyl)-2-ethylbenzofuran-6-sulfonyl chloride
CID 92135128
2-[2-[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
CID 139928555
4-[2-[3,5-Dibromo-4-(4-hydroxy-3-propan-2-ylphenoxy)phenyl]-2-oxoethyl]benzenesulfonamide
CID 139928560
N-[[3-(3,5-dibromo-4-hydroxybenzoyl)-2-ethyl-1-benzofuran-6-yl]sulfonyl]acetamide
CID 142803044
CID 163575476
CID 163575476

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide?
The IUPAC name of 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide (CID 91017962) is 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide.
What is the SMILES notation for 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide?
The canonical SMILES for 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide is C=C1Oc2cc(S(=O)(=O)NC)ccc2C1C(=O)c1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide?
The InChIKey is LQODEJBOZIGXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Br2NO5S/c1-8-15(16(21)9-5-12(18)17(22)13(19)6-9)11-4-3-10(7-14(11)25-8)26(23,24)20-2/h3-7,15,20,22H,1H2,2H3.
What are the key properties of 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide?
3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide has a molecular weight of 503.17 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromo-4-hydroxybenzoyl)-N-methyl-2-methylidene-3H-1-benzofuran-6-sulfonamide is sourced from PubChem (CID 91017962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).