5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide

C15H15BrClNO5S2 — CID 155597983

IUPAC5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
SMILESCC(C)S(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H15BrClNO5S2/c1-8(2)24(21)13-7-10(17)6-11(15(13)20)18-25(22,23)14-5-9(16)3-4-12(14)19/h3-8,18-20H,1-2H3
InChIKeyFHGSQJRPPORWQT-UHFFFAOYSA-N
MW468.78 g/mol
LogP3.83
Rot. Bonds5

About 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide

5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide (PubChem CID 155597983) has the molecular formula C15H15BrClNO5S2 and a molecular weight of 468.78 g/mol. Its IUPAC name is 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
PubChem CID155597983
Molecular FormulaC15H15BrClNO5S2
Molecular Weight468.78 g/mol
Exact Mass466.93
IUPAC Name5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide
SMILESCC(C)S(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O
InChIInChI=1S/C15H15BrClNO5S2/c1-8(2)24(21)13-7-10(17)6-11(15(13)20)18-25(22,23)14-5-9(16)3-4-12(14)19/h3-8,18-20H,1-2H3
InChIKeyFHGSQJRPPORWQT-UHFFFAOYSA-N
XLogP3.83
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.78
LogP ≤ 53.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-hydroxy-N-methylbenzenesulfonamide
CID 169108659
methyl 3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chlorobenzoate
CID 155598125
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[(6-oxo-1H-pyridin-3-yl)methyl]benzamide
CID 155598088
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-chloro-2-hydroxy-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 155598084
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-2-hydroxy-N-(2-hydroxyethyl)-5-methylbenzamide
CID 167611731
N-(5-bromo-2-methylphenyl)-3,5-dichloro-2-hydroxybenzenesulfonamide
CID 3697865
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-methylbenzamide
CID 155597881
3-[(5-bromo-2-hydroxyphenyl)sulfonylamino]-5-fluoro-2-hydroxy-N-(2-hydroxyethyl)benzamide
CID 155597958
5-bromo-N-(4-chloro-2-hydroxyphenyl)-2-methoxybenzenesulfonamide
CID 155555207
5-bromo-N-(2,5-dichlorophenyl)-2-methylbenzenesulfonamide
CID 60661381
2-amino-5-bromo-N-(2-bromo-5-chlorophenyl)benzenesulfonamide
CID 81262723
3-[(5-bromo-2-hydroxyphenyl)sulfonylmethyl]-5-chloro-2-hydroxybenzenesulfonamide
CID 167553401

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide (CID 155597983) is 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide is CC(C)S(=O)c1cc(Cl)cc(NS(=O)(=O)c2cc(Br)ccc2O)c1O.
What is the InChIKey of 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide?
The InChIKey is FHGSQJRPPORWQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrClNO5S2/c1-8(2)24(21)13-7-10(17)6-11(15(13)20)18-25(22,23)14-5-9(16)3-4-12(14)19/h3-8,18-20H,1-2H3.
What are the key properties of 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide?
5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide has a molecular weight of 468.78 g/mol, XLogP of 3.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(5-chloro-2-hydroxy-3-propan-2-ylsulfinylphenyl)-2-hydroxybenzenesulfonamide is sourced from PubChem (CID 155597983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).