N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide

C24H26ClN3O6S — CID 22967829

IUPACN-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2cc(O)c(NCOc3cccc(NS(C)(=O)=O)c3)cc2Cl)cc1
InChIInChI=1S/C24H26ClN3O6S/c1-15-7-9-18(10-8-15)34-16(2)24(30)27-21-13-23(29)22(12-20(21)25)26-14-33-19-6-4-5-17(11-19)28-35(3,31)32/h4-13,16,26,28-29H,14H2,1-3H3,(H,27,30)
InChIKeyDFKCOMGJMCOLBF-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.58
Rot. Bonds10

About N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide

N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide (PubChem CID 22967829) has the molecular formula C24H26ClN3O6S and a molecular weight of 520.01 g/mol. Its IUPAC name is N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide
PubChem CID22967829
Molecular FormulaC24H26ClN3O6S
Molecular Weight520.01 g/mol
Exact Mass519.12
IUPAC NameN-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC(C)C(=O)Nc2cc(O)c(NCOc3cccc(NS(C)(=O)=O)c3)cc2Cl)cc1
InChIInChI=1S/C24H26ClN3O6S/c1-15-7-9-18(10-8-15)34-16(2)24(30)27-21-13-23(29)22(12-20(21)25)26-14-33-19-6-4-5-17(11-19)28-35(3,31)32/h4-13,16,26,28-29H,14H2,1-3H3,(H,27,30)
InChIKeyDFKCOMGJMCOLBF-UHFFFAOYSA-N
XLogP4.58
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-methylphenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 7372209
N-(2-chlorophenyl)-2-(4-methylphenoxy)propanamide
CID 2983629
2-(4-methylphenoxy)-N-(3-prop-2-enoxyphenyl)propanamide
CID 17086700
(2R)-N-(2-hydroxy-4-methylphenyl)-2-(4-methylphenoxy)propanamide
CID 92534084
(2R)-2-(4-methylphenoxy)-N-[2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]phenyl]propanamide
CID 1019889
N-(3-hexoxyphenyl)-2-(4-methylphenoxy)propanamide
CID 17094785
2-(4-chlorophenoxy)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 51166464
(2R)-2-(4-fluorophenoxy)-N-(2,4,5-trichlorophenyl)propanamide
CID 51642379
N-(2,3-dichlorophenyl)-2-phenoxypropanamide
CID 2897939
N-(2-chlorophenyl)-2-(4-methylsulfonylphenoxy)propanamide
CID 51236628
N-(2-chlorophenyl)-2-phenoxypropanamide
CID 2897832
(2R)-N-(2-chlorophenyl)-2-phenoxypropanamide
CID 837154

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide?
The IUPAC name of N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide (CID 22967829) is N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide.
What is the SMILES notation for N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide?
The canonical SMILES for N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide is Cc1ccc(OC(C)C(=O)Nc2cc(O)c(NCOc3cccc(NS(C)(=O)=O)c3)cc2Cl)cc1.
What is the InChIKey of N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide?
The InChIKey is DFKCOMGJMCOLBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O6S/c1-15-7-9-18(10-8-15)34-16(2)24(30)27-21-13-23(29)22(12-20(21)25)26-14-33-19-6-4-5-17(11-19)28-35(3,31)32/h4-13,16,26,28-29H,14H2,1-3H3,(H,27,30).
What are the key properties of N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide?
N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide has a molecular weight of 520.01 g/mol, XLogP of 4.58, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-hydroxy-4-[[3-(methanesulfonamido)phenoxy]methylamino]phenyl]-2-(4-methylphenoxy)propanamide is sourced from PubChem (CID 22967829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).