2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide

C21H27N3O6S — CID 55973608

IUPAC2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)CS(=O)(=O)Nc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H27N3O6S/c1-14(2)30-18-9-7-17(8-10-18)24-31(27,28)13-21(26)23-22-20(25)12-29-19-11-15(3)5-6-16(19)4/h5-11,14,24H,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyULCRZFJUFYECIY-UHFFFAOYSA-N
MW449.53 g/mol
LogP2.06
Rot. Bonds9

About 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide

2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide (PubChem CID 55973608) has the molecular formula C21H27N3O6S and a molecular weight of 449.53 g/mol. Its IUPAC name is 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide.

Molecular Properties

Compound Name2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
PubChem CID55973608
Molecular FormulaC21H27N3O6S
Molecular Weight449.53 g/mol
Exact Mass449.16
IUPAC Name2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide
SMILESCc1ccc(C)c(OCC(=O)NNC(=O)CS(=O)(=O)Nc2ccc(OC(C)C)cc2)c1
InChIInChI=1S/C21H27N3O6S/c1-14(2)30-18-9-7-17(8-10-18)24-31(27,28)13-21(26)23-22-20(25)12-29-19-11-15(3)5-6-16(19)4/h5-11,14,24H,12-13H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyULCRZFJUFYECIY-UHFFFAOYSA-N
XLogP2.06
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 52.06
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-(4-methylphenyl)-2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetamide
CID 55826239
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-phenoxypropanehydrazide
CID 3473295
N'-(2-chloroacetyl)-2-(2,5-dimethylphenoxy)acetohydrazide
CID 166414788
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-methoxyacetohydrazide
CID 47102429
N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]-4-propan-2-yloxybenzohydrazide
CID 4952125
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(4-ethoxyphenyl)acetohydrazide
CID 27568812
3-methyl-2-[[2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetyl]amino]pentanoic acid
CID 119212048
3-[[[2-(2,5-dimethylphenoxy)acetyl]amino]carbamoyl]-N-(4-methylphenyl)benzenesulfonamide
CID 27569057
(2R)-2-(2,5-dimethylphenoxy)-N-(4-propan-2-yloxyphenyl)propanamide
CID 40771491
N'-[2-(2,5-dimethylphenoxy)acetyl]-2-(3-propan-2-ylphenoxy)acetohydrazide
CID 55638715
(2R)-N'-[2-(2,5-dimethylphenoxy)acetyl]-2-phenoxybutanehydrazide
CID 40623782
N-(3-methylsulfonylphenyl)-2-[(4-propan-2-yloxyphenyl)sulfamoyl]acetamide
CID 55975417

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide?
The IUPAC name of 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide (CID 55973608) is 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide.
What is the SMILES notation for 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide?
The canonical SMILES for 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide is Cc1ccc(C)c(OCC(=O)NNC(=O)CS(=O)(=O)Nc2ccc(OC(C)C)cc2)c1.
What is the InChIKey of 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide?
The InChIKey is ULCRZFJUFYECIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O6S/c1-14(2)30-18-9-7-17(8-10-18)24-31(27,28)13-21(26)23-22-20(25)12-29-19-11-15(3)5-6-16(19)4/h5-11,14,24H,12-13H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide?
2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide has a molecular weight of 449.53 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,5-dimethylphenoxy)acetyl]hydrazinyl]-2-oxo-N-(4-propan-2-yloxyphenyl)ethanesulfonamide is sourced from PubChem (CID 55973608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).