N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide

C22H18BrNO3S — CID 102125614

IUPACN-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CC(O)c2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H18BrNO3S/c1-17-7-13-21(14-8-17)28(26,27)24(20-5-3-2-4-6-20)16-15-22(25)18-9-11-19(23)12-10-18/h2-14,22,25H,1H3
InChIKeyYAPZMOJRTWFKLK-UHFFFAOYSA-N
MW456.36 g/mol
LogP4.65
Rot. Bonds4

About N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide

N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide (PubChem CID 102125614) has the molecular formula C22H18BrNO3S and a molecular weight of 456.36 g/mol. Its IUPAC name is N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
PubChem CID102125614
Molecular FormulaC22H18BrNO3S
Molecular Weight456.36 g/mol
Exact Mass455.02
IUPAC NameN-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C#CC(O)c2ccc(Br)cc2)c2ccccc2)cc1
InChIInChI=1S/C22H18BrNO3S/c1-17-7-13-21(14-8-17)28(26,27)24(20-5-3-2-4-6-20)16-15-22(25)18-9-11-19(23)12-10-18/h2-14,22,25H,1H3
InChIKeyYAPZMOJRTWFKLK-UHFFFAOYSA-N
XLogP4.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.36
LogP ≤ 54.65
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

4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide
CID 102336619
N-(4-bromophenyl)-N-ethynyl-4-methylbenzenesulfonamide
CID 166070307
4-methyl-N-phenyl-N-(2-pyridin-2-ylethynyl)benzenesulfonamide
CID 11290994
4-bromo-N-[2-[5-fluoro-2-(2-hydroxyphenyl)phenyl]ethynyl]-N-(4-methylphenyl)benzenesulfonamide
CID 155982133
4-bromo-N-phenyl-N-propan-2-ylbenzenesulfonamide
CID 56541765
4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide
CID 102336617
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
2-(N-(4-bromophenyl)sulfonylanilino)propanoic acid
CID 50889552
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N-[1-(4-methoxyphenyl)ethyl]-4-methyl-N-phenylbenzenesulfonamide
CID 42841654
N-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 146522187

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide (CID 102125614) is N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C#CC(O)c2ccc(Br)cc2)c2ccccc2)cc1.
What is the InChIKey of N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide?
The InChIKey is YAPZMOJRTWFKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrNO3S/c1-17-7-13-21(14-8-17)28(26,27)24(20-5-3-2-4-6-20)16-15-22(25)18-9-11-19(23)12-10-18/h2-14,22,25H,1H3.
What are the key properties of N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide?
N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide has a molecular weight of 456.36 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 102125614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).