4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide

C24H21BrN2O3S — CID 102336619

IUPAC4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide
SMILESCc1ccc(S(=O)(=O)N(C)/C(C#CC(O)c2ccc(Br)cc2)=N/c2ccccc2)cc1
InChIInChI=1S/C24H21BrN2O3S/c1-18-8-14-22(15-9-18)31(29,30)27(2)24(26-21-6-4-3-5-7-21)17-16-23(28)19-10-12-20(25)13-11-19/h3-15,23,28H,1-2H3/b26-24+
InChIKeyVRUOYNVGHHRDAJ-SHHOIMCASA-N
MW497.41 g/mol
LogP4.85
Rot. Bonds4

About 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide

4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide (PubChem CID 102336619) has the molecular formula C24H21BrN2O3S and a molecular weight of 497.41 g/mol. Its IUPAC name is 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide.

Molecular Properties

Compound Name4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide
PubChem CID102336619
Molecular FormulaC24H21BrN2O3S
Molecular Weight497.41 g/mol
Exact Mass496.05
IUPAC Name4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide
SMILESCc1ccc(S(=O)(=O)N(C)/C(C#CC(O)c2ccc(Br)cc2)=N/c2ccccc2)cc1
InChIInChI=1S/C24H21BrN2O3S/c1-18-8-14-22(15-9-18)31(29,30)27(2)24(26-21-6-4-3-5-7-21)17-16-23(28)19-10-12-20(25)13-11-19/h3-15,23,28H,1-2H3/b26-24+
InChIKeyVRUOYNVGHHRDAJ-SHHOIMCASA-N
XLogP4.85
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.41
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide
CID 102336617
N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
CID 102125614
1-methyl-1-(4-methylphenyl)sulfonyl-3-phenylurea
CID 15716439
N-[[(R)-(4-bromophenyl)-fluoromethyl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 86337603
4-bromo-N-[(4-fluorophenyl)-phenylmethyl]-N-methylbenzenesulfonamide
CID 138999298
N-(4-bromophenyl)-N,4-dimethylbenzenesulfonamide
CID 13394525
N-[1-(4-bromophenyl)ethyl]-N-methylbenzenesulfonamide
CID 102147308
N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46854177
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308
N-[2-(4-bromophenyl)ethynyl]-N,4-dimethylbenzenesulfonamide
CID 154730457
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide?
The IUPAC name of 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide (CID 102336619) is 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide.
What is the SMILES notation for 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide?
The canonical SMILES for 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide is Cc1ccc(S(=O)(=O)N(C)/C(C#CC(O)c2ccc(Br)cc2)=N/c2ccccc2)cc1.
What is the InChIKey of 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide?
The InChIKey is VRUOYNVGHHRDAJ-SHHOIMCASA-N. The full InChI is InChI=1S/C24H21BrN2O3S/c1-18-8-14-22(15-9-18)31(29,30)27(2)24(26-21-6-4-3-5-7-21)17-16-23(28)19-10-12-20(25)13-11-19/h3-15,23,28H,1-2H3/b26-24+.
What are the key properties of 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide?
4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide has a molecular weight of 497.41 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide is sourced from PubChem (CID 102336619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).