4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide

C27H19BrFNO3S — CID 155982133

IUPAC4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C#Cc2cc(F)ccc2-c2ccccc2O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H19BrFNO3S/c1-19-6-11-23(12-7-19)30(34(32,33)24-13-8-21(28)9-14-24)17-16-20-18-22(29)10-15-25(20)26-4-2-3-5-27(26)31/h2-15,18,31H,1H3
InChIKeyPDPXFKWTTXTENA-UHFFFAOYSA-N
MW536.42 g/mol
LogP6.47
Rot. Bonds4

About 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide

4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide (PubChem CID 155982133) has the molecular formula C27H19BrFNO3S and a molecular weight of 536.42 g/mol. Its IUPAC name is 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
PubChem CID155982133
Molecular FormulaC27H19BrFNO3S
Molecular Weight536.42 g/mol
Exact Mass535.03
IUPAC Name4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
SMILESCc1ccc(N(C#Cc2cc(F)ccc2-c2ccccc2O)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C27H19BrFNO3S/c1-19-6-11-23(12-7-19)30(34(32,33)24-13-8-21(28)9-14-24)17-16-20-18-22(29)10-15-25(20)26-4-2-3-5-27(26)31/h2-15,18,31H,1H3
InChIKeyPDPXFKWTTXTENA-UHFFFAOYSA-N
XLogP6.47
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.42
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 166070307
N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
CID 102125614
4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide
CID 11290994
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-(4-bromophenyl)-4-fluoro-N-methylbenzenesulfonamide
CID 100502341
5-fluoro-2-(2-hydroxyphenyl)phenol
CID 53218535
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
4-fluoro-N-[(1R)-1-(3-methylphenyl)ethyl]-N-phenylbenzenesulfonamide
CID 93207092
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
N-(4-bromophenyl)-N-(2-fluoropropyl)-4-methylbenzenesulfonamide
CID 154714916
N-benzyl-N-(4-fluorophenyl)-4-methylbenzenesulfonamide
CID 35766204
4-methyl-N-prop-1-ynyl-N-(2-prop-1-ynylphenyl)benzenesulfonamide
CID 50936629

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide (CID 155982133) is 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide is Cc1ccc(N(C#Cc2cc(F)ccc2-c2ccccc2O)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
The InChIKey is PDPXFKWTTXTENA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrFNO3S/c1-19-6-11-23(12-7-19)30(34(32,33)24-13-8-21(28)9-14-24)17-16-20-18-22(29)10-15-25(20)26-4-2-3-5-27(26)31/h2-15,18,31H,1H3.
What are the key properties of 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide?
4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide has a molecular weight of 536.42 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 155982133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).