1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide

C24H15Br6N3O9S3 — CID 57257832

IUPAC1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide
SMILESO=S(=O)(Nc1c(Br)cc(O)cc1Br)c1cc(S(=O)(=O)Nc2c(Br)cc(O)cc2Br)cc(S(=O)(=O)Nc2c(Br)cc(O)cc2Br)c1
InChIInChI=1S/C24H15Br6N3O9S3/c25-16-1-10(34)2-17(26)22(16)31-43(37,38)13-7-14(44(39,40)32-23-18(27)3-11(35)4-19(23)28)9-15(8-13)45(41,42)33-24-20(29)5-12(36)6-21(24)30/h1-9,31-36H
InChIKeyLQLHRFNZMMGJCL-UHFFFAOYSA-N
MW1065.02 g/mol
LogP7.78
Rot. Bonds9

About 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide

1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide (PubChem CID 57257832) has the molecular formula C24H15Br6N3O9S3 and a molecular weight of 1065.02 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide
PubChem CID57257832
Molecular FormulaC24H15Br6N3O9S3
Molecular Weight1065.02 g/mol
Exact Mass1058.51
IUPAC Name1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide
SMILESO=S(=O)(Nc1c(Br)cc(O)cc1Br)c1cc(S(=O)(=O)Nc2c(Br)cc(O)cc2Br)cc(S(=O)(=O)Nc2c(Br)cc(O)cc2Br)c1
InChIInChI=1S/C24H15Br6N3O9S3/c25-16-1-10(34)2-17(26)22(16)31-43(37,38)13-7-14(44(39,40)32-23-18(27)3-11(35)4-19(23)28)9-15(8-13)45(41,42)33-24-20(29)5-12(36)6-21(24)30/h1-9,31-36H
InChIKeyLQLHRFNZMMGJCL-UHFFFAOYSA-N
XLogP7.78
TPSA199.20 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001065.02
LogP ≤ 57.78
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_B(41)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-dibromo-4-methylphenyl)benzenesulfonamide
CID 60640316
N-(4-amino-2,6-dibromophenyl)-4-bromobenzenesulfonamide
CID 43550498
2-hydroxy-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 81241100
4-(bromomethyl)-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 65481192
4-[(2,6-dibromo-4-methylphenyl)sulfamoyl]thiophene-2-carboxylic acid
CID 63616649
N-(3-bromo-5-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 171692220
3-bromo-4-chloro-N-(4-hydroxy-2-methylphenyl)benzenesulfonamide
CID 106606177
3-(4-bromophenyl)sulfonyl-N-(3-hydroxyphenyl)benzenesulfonamide
CID 56688809
3-amino-4-chloro-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 43126278
3-amino-N-(2-bromo-4,6-difluorophenyl)-5-fluorobenzenesulfonamide
CID 63322042
4-bromo-N-(4-hydroxyphenyl)benzenesulfonamide
CID 875203
2-amino-5-bromo-N-(2,4,6-tribromophenyl)benzenesulfonamide
CID 63401790

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide?
The IUPAC name of 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide (CID 57257832) is 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide.
What is the SMILES notation for 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide?
The canonical SMILES for 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide is O=S(=O)(Nc1c(Br)cc(O)cc1Br)c1cc(S(=O)(=O)Nc2c(Br)cc(O)cc2Br)cc(S(=O)(=O)Nc2c(Br)cc(O)cc2Br)c1.
What is the InChIKey of 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide?
The InChIKey is LQLHRFNZMMGJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Br6N3O9S3/c25-16-1-10(34)2-17(26)22(16)31-43(37,38)13-7-14(44(39,40)32-23-18(27)3-11(35)4-19(23)28)9-15(8-13)45(41,42)33-24-20(29)5-12(36)6-21(24)30/h1-9,31-36H.
What are the key properties of 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide?
1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide has a molecular weight of 1065.02 g/mol, XLogP of 7.78, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris(2,6-dibromo-4-hydroxyphenyl)benzene-1,3,5-trisulfonamide is sourced from PubChem (CID 57257832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).