3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide

C19H13BrClNO4S — CID 146601173

IUPAC3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide
SMILESCOc1ccc(-c2cc#ccc2)cc1NS(=O)(=O)c1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C19H13BrClNO4S/c1-26-18-8-7-13(12-5-3-2-4-6-12)9-17(18)22-27(24,25)14-10-15(20)19(23)16(21)11-14/h3,5-11,22-23H,1H3
InChIKeyVBYSUBJQYBCHRA-UHFFFAOYSA-N
MW466.74 g/mol
LogP4.88
Rot. Bonds5

About 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide

3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide (PubChem CID 146601173) has the molecular formula C19H13BrClNO4S and a molecular weight of 466.74 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide
PubChem CID146601173
Molecular FormulaC19H13BrClNO4S
Molecular Weight466.74 g/mol
Exact Mass464.94
IUPAC Name3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide
SMILESCOc1ccc(-c2cc#ccc2)cc1NS(=O)(=O)c1cc(Cl)c(O)c(Br)c1
InChIInChI=1S/C19H13BrClNO4S/c1-26-18-8-7-13(12-5-3-2-4-6-12)9-17(18)22-27(24,25)14-10-15(20)19(23)16(21)11-14/h3,5-11,22-23H,1H3
InChIKeyVBYSUBJQYBCHRA-UHFFFAOYSA-N
XLogP4.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.74
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide?
The IUPAC name of 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide (CID 146601173) is 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide?
The canonical SMILES for 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide is COc1ccc(-c2cc#ccc2)cc1NS(=O)(=O)c1cc(Cl)c(O)c(Br)c1.
What is the InChIKey of 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide?
The InChIKey is VBYSUBJQYBCHRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrClNO4S/c1-26-18-8-7-13(12-5-3-2-4-6-12)9-17(18)22-27(24,25)14-10-15(20)19(23)16(21)11-14/h3,5-11,22-23H,1H3.
What are the key properties of 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide?
3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide has a molecular weight of 466.74 g/mol, XLogP of 4.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-(5-cyclohexa-1,5-dien-3-yn-1-yl-2-methoxyphenyl)-4-hydroxybenzenesulfonamide is sourced from PubChem (CID 146601173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).