N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide

C23H26N5O4S+ — CID 20591483

IUPACN-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2cc(C)c(S(=O)(=O)Nc3ccc(NNC=O)cc3)cc2C)cc1
InChIInChI=1S/C23H25N5O4S/c1-16-8-10-28(11-9-16)14-23(30)25-21-12-18(3)22(13-17(21)2)33(31,32)27-20-6-4-19(5-7-20)26-24-15-29/h4-13,15,26-27H,14H2,1-3H3,(H-,24,25,29,30)/p+1
InChIKeyRQKRJWFFVAQRLY-UHFFFAOYSA-O
MW468.56 g/mol
LogP2.41
Rot. Bonds9

About N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide

N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide (PubChem CID 20591483) has the molecular formula C23H26N5O4S+ and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
PubChem CID20591483
Molecular FormulaC23H26N5O4S+
Molecular Weight468.56 g/mol
Exact Mass468.17
IUPAC NameN-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide
SMILESCc1cc[n+](CC(=O)Nc2cc(C)c(S(=O)(=O)Nc3ccc(NNC=O)cc3)cc2C)cc1
InChIInChI=1S/C23H25N5O4S/c1-16-8-10-28(11-9-16)14-23(30)25-21-12-18(3)22(13-17(21)2)33(31,32)27-20-6-4-19(5-7-20)26-24-15-29/h4-13,15,26-27H,14H2,1-3H3,(H-,24,25,29,30)/p+1
InChIKeyRQKRJWFFVAQRLY-UHFFFAOYSA-O
XLogP2.41
TPSA120.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-methylpyridin-1-ium-1-yl)-N-[4-[4-[[2-(4-methylpyridin-1-ium-1-yl)acetyl]amino]phenyl]phenyl]acetamide dibromide
CID 156583193
N-(3-bromo-4-methylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827490
N-(2-iodophenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827070
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-(2-hydroxyethyl)-N-(4-methylpentan-2-yl)pyridin-1-ium-3-carboxamide
CID 89354430
1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]-N-[8-[[1-[2-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylanilino]-2-oxoethyl]pyridin-1-ium-3-yl]methoxyamino]octyl]pyridin-1-ium-3-carboxamide
CID 23528595
N-(4-acetylphenyl)-2-(4-methylpyridin-1-ium-1-yl)acetamide
CID 8827705
2,4,5-trimethyl-N-[4-[2-(2,2,2-trifluoroacetyl)hydrazinyl]phenyl]benzenesulfonamide
CID 18711097
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-methylphenyl)acetamide
CID 8857721
2-(4-ethylpyridin-1-ium-1-yl)-N-(4-iodo-2-methylphenyl)acetamide
CID 8857926
1,3-bis[4-[(2,5-dimethylphenyl)sulfonylamino]phenyl]urea
CID 170548873
methyl 4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoate
CID 967558
N-[3-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,6-dimethylphenyl]-2-(2-octoxyethylsulfanyl)acetamide
CID 59946777

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The IUPAC name of N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide (CID 20591483) is N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide.
What is the SMILES notation for N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The canonical SMILES for N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide is Cc1cc[n+](CC(=O)Nc2cc(C)c(S(=O)(=O)Nc3ccc(NNC=O)cc3)cc2C)cc1.
What is the InChIKey of N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
The InChIKey is RQKRJWFFVAQRLY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25N5O4S/c1-16-8-10-28(11-9-16)14-23(30)25-21-12-18(3)22(13-17(21)2)33(31,32)27-20-6-4-19(5-7-20)26-24-15-29/h4-13,15,26-27H,14H2,1-3H3,(H-,24,25,29,30)/p+1.
What are the key properties of N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide?
N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide has a molecular weight of 468.56 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-(2-formylhydrazinyl)phenyl]sulfamoyl]-2,5-dimethylphenyl]-2-(4-methylpyridin-1-ium-1-yl)acetamide is sourced from PubChem (CID 20591483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).