2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

C20H21N3O7S — CID 6900344

IUPAC2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N3O7S/c24-19(25)14-30-18-7-2-1-4-16(18)13-21-22-20(26)15-5-3-6-17(12-15)31(27,28)23-8-10-29-11-9-23/h1-7,12-13H,8-11,14H2,(H,22,26)(H,24,25)/b21-13+
InChIKeySEJNRUOTIXKQLQ-FYJGNVAPSA-N
MW447.47 g/mol
LogP0.93
Rot. Bonds8

About 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid

2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6900344) has the molecular formula C20H21N3O7S and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
PubChem CID6900344
Molecular FormulaC20H21N3O7S
Molecular Weight447.47 g/mol
Exact Mass447.11
IUPAC Name2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H21N3O7S/c24-19(25)14-30-18-7-2-1-4-16(18)13-21-22-20(26)15-5-3-6-17(12-15)31(27,28)23-8-10-29-11-9-23/h1-7,12-13H,8-11,14H2,(H,22,26)(H,24,25)/b21-13+
InChIKeySEJNRUOTIXKQLQ-FYJGNVAPSA-N
XLogP0.93
TPSA134.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid (CID 6900344) is 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccccc1/C=N/NC(=O)c1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is SEJNRUOTIXKQLQ-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H21N3O7S/c24-19(25)14-30-18-7-2-1-4-16(18)13-21-22-20(26)15-5-3-6-17(12-15)31(27,28)23-8-10-29-11-9-23/h1-7,12-13H,8-11,14H2,(H,22,26)(H,24,25)/b21-13+.
What are the key properties of 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 447.47 g/mol, XLogP of 0.93, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[(3-morpholin-4-ylsulfonylbenzoyl)hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6900344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).