N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide

C21H27N3O5S — CID 55531915

IUPACN,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCCOc2ccccc2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-16-10-12-18(13-11-16)30(27,28)24(3)15-21(26)23-22-20(25)9-6-14-29-19-8-5-4-7-17(19)2/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyOTNZNJUPGGNGDO-UHFFFAOYSA-N
MW433.53 g/mol
LogP1.93
Rot. Bonds9

About N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide

N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide (PubChem CID 55531915) has the molecular formula C21H27N3O5S and a molecular weight of 433.53 g/mol. Its IUPAC name is N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
PubChem CID55531915
Molecular FormulaC21H27N3O5S
Molecular Weight433.53 g/mol
Exact Mass433.17
IUPAC NameN,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCCOc2ccccc2C)cc1
InChIInChI=1S/C21H27N3O5S/c1-16-10-12-18(13-11-16)30(27,28)24(3)15-21(26)23-22-20(25)9-6-14-29-19-8-5-4-7-17(19)2/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyOTNZNJUPGGNGDO-UHFFFAOYSA-N
XLogP1.93
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-benzoylhydrazinyl)-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 7978855
N,4-dimethyl-N-[2-oxo-2-[2-(4-thiophen-2-ylbutanoyl)hydrazinyl]ethyl]benzenesulfonamide
CID 9474767
2-[benzenesulfonyl(methyl)amino]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55623064
N-[4-[butyl(methyl)sulfamoyl]phenyl]-3-(2-methylphenoxy)propanamide
CID 9218220
N'-[2-(2-methylphenoxy)acetyl]-3-(4-methylphenyl)sulfonylpropanehydrazide
CID 9469934
N,4-dimethyl-N-[2-[2-[2-(3-methylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 7978889
N-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 26854580
N,4-dimethyl-N-[2-[2-(2-naphthalen-1-ylacetyl)hydrazinyl]-2-oxoethyl]benzenesulfonamide
CID 27681328
2-[(4-methoxyphenyl)sulfonyl-methylamino]-N-[1-(2-methylphenoxy)propan-2-yl]acetamide
CID 133160447
2-[methyl-(4-methylphenyl)sulfonylamino]-N-phenylacetamide
CID 2178261
N-[2-[2-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]hydrazinyl]-2-oxoethyl]-N,4-dimethylbenzenesulfonamide
CID 4790820
N,4-dimethyl-N-[2-oxo-2-[2-[3-(2-oxo-3-propylbenzimidazol-1-yl)propanoyl]hydrazinyl]ethyl]benzenesulfonamide
CID 27681597

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide?
The IUPAC name of N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide (CID 55531915) is N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide?
The canonical SMILES for N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)CC(=O)NNC(=O)CCCOc2ccccc2C)cc1.
What is the InChIKey of N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide?
The InChIKey is OTNZNJUPGGNGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5S/c1-16-10-12-18(13-11-16)30(27,28)24(3)15-21(26)23-22-20(25)9-6-14-29-19-8-5-4-7-17(19)2/h4-5,7-8,10-13H,6,9,14-15H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide?
N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide has a molecular weight of 433.53 g/mol, XLogP of 1.93, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-N-[2-[2-[4-(2-methylphenoxy)butanoyl]hydrazinyl]-2-oxoethyl]benzenesulfonamide is sourced from PubChem (CID 55531915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).