N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

C20H22N4O5S — CID 24635797

IUPACN-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C20H22N4O5S/c1-14-3-8-18(11-15(14)2)30(27,28)22-10-9-19(25)23-24-20(26)13-29-17-6-4-16(12-21)5-7-17/h3-8,11,22H,9-10,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAXXHEOMYMQUVOH-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.07
Rot. Bonds8

About N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide

N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (PubChem CID 24635797) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
PubChem CID24635797
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC NameN-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C20H22N4O5S/c1-14-3-8-18(11-15(14)2)30(27,28)22-10-9-19(25)23-24-20(26)13-29-17-6-4-16(12-21)5-7-17/h3-8,11,22H,9-10,13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAXXHEOMYMQUVOH-UHFFFAOYSA-N
XLogP1.07
TPSA137.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-[2-[4-(4-cyanophenyl)phenoxy]acetyl]hydrazinyl]-3-oxopropyl]benzenesulfonamide
CID 4852291
N'-(3-cyanophenyl)sulfonyl-2-(3,4-dimethylphenoxy)acetohydrazide
CID 8614258
N-[3-[2-[2-(2-chlorophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 27567260
N-[3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 2090650
2-(4-cyanophenoxy)-N-(3,4-dimethylphenyl)acetamide
CID 8744068
N-methyl-3-[[4-[2-(methylamino)-2-oxoethoxy]phenyl]sulfonylamino]propanamide
CID 100815509
N-[2-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-2-oxoethyl]-3,4-dimethylbenzamide
CID 18229898
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9412008
2-(4-cyanophenoxy)-N-[5-(dimethylsulfamoyl)-2-methylphenyl]acetamide
CID 7929166
3-[(3,4-dimethylphenyl)sulfonylamino]-N-propylpropanamide
CID 32736543
2-(4-chloro-3,5-dimethylphenoxy)-N-[2-[(3,4-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 108572497
(4-cyanophenyl)methyl 3-[(4-ethoxyphenyl)sulfonylamino]propanoate
CID 3665647

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The IUPAC name of N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide (CID 24635797) is N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The canonical SMILES for N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)COc2ccc(C#N)cc2)cc1C.
What is the InChIKey of N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
The InChIKey is AXXHEOMYMQUVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-14-3-8-18(11-15(14)2)30(27,28)22-10-9-19(25)23-24-20(26)13-29-17-6-4-16(12-21)5-7-17/h3-8,11,22H,9-10,13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide?
N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide has a molecular weight of 430.49 g/mol, XLogP of 1.07, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[2-(4-cyanophenoxy)acetyl]hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 24635797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).