N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide

C23H27N3O5S — CID 55689685

IUPACN-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)/C=C/c2ccc(S(=O)(=O)NC3CC3)cc2)c1C
InChIInChI=1S/C23H27N3O5S/c1-15-5-4-6-21(16(15)2)31-17(3)23(28)25-24-22(27)14-9-18-7-12-20(13-8-18)32(29,30)26-19-10-11-19/h4-9,12-14,17,19,26H,10-11H2,1-3H3,(H,24,27)(H,25,28)/b14-9+
InChIKeyFLLIFLBPBXSSTR-NTEUORMPSA-N
MW457.55 g/mol
LogP2.37
Rot. Bonds8

About N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide

N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide (PubChem CID 55689685) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
PubChem CID55689685
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC NameN-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide
SMILESCc1cccc(OC(C)C(=O)NNC(=O)/C=C/c2ccc(S(=O)(=O)NC3CC3)cc2)c1C
InChIInChI=1S/C23H27N3O5S/c1-15-5-4-6-21(16(15)2)31-17(3)23(28)25-24-22(27)14-9-18-7-12-20(13-8-18)32(29,30)26-19-10-11-19/h4-9,12-14,17,19,26H,10-11H2,1-3H3,(H,24,27)(H,25,28)/b14-9+
InChIKeyFLLIFLBPBXSSTR-NTEUORMPSA-N
XLogP2.37
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylphenoxy)-N'-[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]propanehydrazide
CID 43011951
(2R)-N-cyclopropyl-2-(2,3-dimethylphenoxy)propanamide
CID 39717598
(2S)-2-(2,3-dimethylphenoxy)-N'-[(E)-3-(5-nitrofuran-2-yl)prop-2-enoyl]propanehydrazide
CID 9088847
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2-methylcyclopropane-1-carbohydrazide
CID 51155331
(E)-3-[4-(cyclopropylsulfamoyl)phenyl]-N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]prop-2-enamide
CID 55687343
N-cycloheptyl-2-(2,3-dimethylphenoxy)propanamide
CID 46771593
(2R)-2-(2,3-dimethylphenoxy)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]propanamide
CID 94016579
tert-butyl 4-[[[(2R)-2-(2,3-dimethylphenoxy)propanoyl]amino]carbamoyl]piperidine-1-carboxylate
CID 9425375
1-N-cyclopropyl-4-N-[2-(difluoromethoxy)-6-methylphenyl]benzene-1,4-disulfonamide
CID 47092075
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,2-dimethylpropanehydrazide
CID 43007803
N'-[2-(2,3-dimethylphenoxy)propanoyl]-2,6-difluorobenzohydrazide
CID 43008416
2-(2-fluorophenoxy)-N'-[3-(3-methylphenyl)prop-2-enoyl]propanehydrazide
CID 76859669

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide (CID 55689685) is N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide is Cc1cccc(OC(C)C(=O)NNC(=O)/C=C/c2ccc(S(=O)(=O)NC3CC3)cc2)c1C.
What is the InChIKey of N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
The InChIKey is FLLIFLBPBXSSTR-NTEUORMPSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-15-5-4-6-21(16(15)2)31-17(3)23(28)25-24-22(27)14-9-18-7-12-20(13-8-18)32(29,30)26-19-10-11-19/h4-9,12-14,17,19,26H,10-11H2,1-3H3,(H,24,27)(H,25,28)/b14-9+.
What are the key properties of N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide?
N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide has a molecular weight of 457.55 g/mol, XLogP of 2.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[(E)-3-[2-[2-(2,3-dimethylphenoxy)propanoyl]hydrazinyl]-3-oxoprop-1-enyl]benzenesulfonamide is sourced from PubChem (CID 55689685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).