4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide

C24H22N2O3S — CID 102336617

IUPAC4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide
SMILESCc1ccc(S(=O)(=O)N(C)/C(C#CC(O)c2ccccc2)=N/c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c1-19-13-15-22(16-14-19)30(28,29)26(2)24(25-21-11-7-4-8-12-21)18-17-23(27)20-9-5-3-6-10-20/h3-16,23,27H,1-2H3/b25-24+
InChIKeyMPONOKVEINNFQH-OCOZRVBESA-N
MW418.52 g/mol
LogP4.08
Rot. Bonds4

About 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide

4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide (PubChem CID 102336617) has the molecular formula C24H22N2O3S and a molecular weight of 418.52 g/mol. Its IUPAC name is 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide.

Molecular Properties

Compound Name4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide
PubChem CID102336617
Molecular FormulaC24H22N2O3S
Molecular Weight418.52 g/mol
Exact Mass418.14
IUPAC Name4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide
SMILESCc1ccc(S(=O)(=O)N(C)/C(C#CC(O)c2ccccc2)=N/c2ccccc2)cc1
InChIInChI=1S/C24H22N2O3S/c1-19-13-15-22(16-14-19)30(28,29)26(2)24(25-21-11-7-4-8-12-21)18-17-23(27)20-9-5-3-6-10-20/h3-16,23,27H,1-2H3/b25-24+
InChIKeyMPONOKVEINNFQH-OCOZRVBESA-N
XLogP4.08
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 54.08
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-(4-bromophenyl)-4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N'-phenylbut-2-ynimidamide
CID 102336619
1-methyl-1-(4-methylphenyl)sulfonyl-3-phenylurea
CID 15716439
N-[3-(4-bromophenyl)-3-hydroxyprop-1-ynyl]-4-methyl-N-phenylbenzenesulfonamide
CID 102125614
N-[(Z)-1-[bis(benzenesulfonyl)amino]prop-1-enyl]-N,4-dimethylbenzenesulfonamide
CID 122208308
N'-(benzenesulfonyl)-N-methyl-N-(4-methylphenyl)sulfonylbenzenecarboximidamide
CID 2873223
N-[(E)-1-chloro-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 155490363
N-[4-hydroxy-4-(4-methylphenyl)but-2-ynyl]-4-methylbenzenesulfonamide
CID 46854177
4-methyl-N-(3-methyl-1-phenylbut-3-enyl)-N-(2-trimethylsilylethynyl)benzenesulfonamide
CID 101488131
N-fluoro-4-methyl-N-phenylbenzenesulfonamide
CID 146522187
N-(2-hydroxy-2-phenylethyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 102105772
N-[(E)-1-[bis(benzenesulfonyl)amino]-2-phenylethenyl]-N,4-dimethylbenzenesulfonamide
CID 122208299
N-[(1R,2R)-2-hydroxy-1,2-diphenylethyl]-4-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 102151911

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide?
The IUPAC name of 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide (CID 102336617) is 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide.
What is the SMILES notation for 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide?
The canonical SMILES for 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide is Cc1ccc(S(=O)(=O)N(C)/C(C#CC(O)c2ccccc2)=N/c2ccccc2)cc1.
What is the InChIKey of 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide?
The InChIKey is MPONOKVEINNFQH-OCOZRVBESA-N. The full InChI is InChI=1S/C24H22N2O3S/c1-19-13-15-22(16-14-19)30(28,29)26(2)24(25-21-11-7-4-8-12-21)18-17-23(27)20-9-5-3-6-10-20/h3-16,23,27H,1-2H3/b25-24+.
What are the key properties of 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide?
4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide has a molecular weight of 418.52 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-methyl-N-(4-methylphenyl)sulfonyl-N',4-diphenylbut-2-ynimidamide is sourced from PubChem (CID 102336617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).