N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide

C22H28ClN3O6S — CID 55348657

IUPACN-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C22H28ClN3O6S/c1-3-31-18-7-9-19(10-8-18)33(29,30)24-13-12-22(28)26-25-21(27)5-4-14-32-20-11-6-17(23)15-16(20)2/h6-11,15,24H,3-5,12-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyFMRVBEJYFXNZPM-UHFFFAOYSA-N
MW498.00 g/mol
LogP2.72
Rot. Bonds12

About N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide

N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide (PubChem CID 55348657) has the molecular formula C22H28ClN3O6S and a molecular weight of 498.00 g/mol. Its IUPAC name is N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
PubChem CID55348657
Molecular FormulaC22H28ClN3O6S
Molecular Weight498.00 g/mol
Exact Mass497.14
IUPAC NameN-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)cc1
InChIInChI=1S/C22H28ClN3O6S/c1-3-31-18-7-9-19(10-8-18)33(29,30)24-13-12-22(28)26-25-21(27)5-4-14-32-20-11-6-17(23)15-16(20)2/h6-11,15,24H,3-5,12-14H2,1-2H3,(H,25,27)(H,26,28)
InChIKeyFMRVBEJYFXNZPM-UHFFFAOYSA-N
XLogP2.72
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.00
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(5-chloro-2-methylphenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 26800125
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
N-[2-(4-chloro-2-methylphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 113102633
N-(3-aminopropyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 119408093
N-(3,4-difluorophenyl)-3-[(4-ethoxyphenyl)sulfonylamino]propanamide
CID 26694786
N-[3-[2-(4-ethoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-difluorobenzenesulfonamide
CID 27621342
N-[2-[(4-chlorophenyl)sulfonylamino]ethyl]-4-(4-methylphenoxy)butanamide
CID 108572895
3-[(4-ethoxyphenyl)sulfonylamino]-N-(2-fluoro-5-methylphenyl)propanamide
CID 26717747
3-[(4-ethoxyphenyl)sulfonylamino]-N-propylpropanamide
CID 18104811
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
N-[3-[3-[(4-ethoxyphenyl)sulfonylamino]propanoylamino]-4-methylphenyl]-2-methylpropanamide
CID 55707974
N-[2-(4-chlorophenoxy)ethyl]-3-[(4-chlorophenyl)sulfonylamino]propanamide
CID 24548368

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide (CID 55348657) is N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCC(=O)NNC(=O)CCCOc2ccc(Cl)cc2C)cc1.
What is the InChIKey of N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
The InChIKey is FMRVBEJYFXNZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O6S/c1-3-31-18-7-9-19(10-8-18)33(29,30)24-13-12-22(28)26-25-21(27)5-4-14-32-20-11-6-17(23)15-16(20)2/h6-11,15,24H,3-5,12-14H2,1-2H3,(H,25,27)(H,26,28).
What are the key properties of N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide?
N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide has a molecular weight of 498.00 g/mol, XLogP of 2.72, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[4-(4-chloro-2-methylphenoxy)butanoyl]hydrazinyl]-3-oxopropyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 55348657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).