N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide

C41H57Cl3N2O6S — CID 20576465

IUPACN-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NCOc3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C41H57Cl3N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51-31-20-23-33(24-21-31)53(49,50)40(4-2)41(48)46-37-29-39(47)38(28-36(37)44)45-30-52-32-22-25-34(42)35(43)27-32/h20-25,27-29,40,45,47H,3-19,26,30H2,1-2H3,(H,46,48)
InChIKeyWMYYJTBLQQSFIF-UHFFFAOYSA-N
MW812.34 g/mol
LogP12.63
Rot. Bonds27

About N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide

N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide (PubChem CID 20576465) has the molecular formula C41H57Cl3N2O6S and a molecular weight of 812.34 g/mol. Its IUPAC name is N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
PubChem CID20576465
Molecular FormulaC41H57Cl3N2O6S
Molecular Weight812.34 g/mol
Exact Mass810.30
IUPAC NameN-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide
SMILESCCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NCOc3ccc(Cl)c(Cl)c3)cc2Cl)cc1
InChIInChI=1S/C41H57Cl3N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51-31-20-23-33(24-21-31)53(49,50)40(4-2)41(48)46-37-29-39(47)38(28-36(37)44)45-30-52-32-22-25-34(42)35(43)27-32/h20-25,27-29,40,45,47H,3-19,26,30H2,1-2H3,(H,46,48)
InChIKeyWMYYJTBLQQSFIF-UHFFFAOYSA-N
XLogP12.63
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.34
LogP ≤ 512.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425
(3,4-dichlorophenyl) N'-[4-[2-(4-dodecoxyphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]carbamimidate
CID 23528451
N-[2-chloro-4-[(4-cyanophenoxy)methylamino]-5-hydroxyphenyl]-2-methylhexanamide
CID 22967826
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-[2-chloro-4-(2-hydrazinylidenepropanoylamino)-5-hydroxyphenyl]-2-(4-chlorophenyl)sulfonylbutanamide
CID 59062155
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
CID 22964937
2-[(2-chlorophenoxy)methylamino]-4-dodecoxyphenol
CID 20818257
5-chloro-N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)pyrazole-4-carboxamide
CID 59941862
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-1-(3,4-dichlorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 59941888
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
sodium;N-[4-(2-bromobutanoylamino)-5-chloro-2-hydroxyphenyl]benzamide;N-[5-chloro-4-[2-(4-dodecylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]benzamide;1-dodecyl-4-sulfinatobenzene;methane;dihydrate
CID 157276135

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide?
The IUPAC name of N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide (CID 20576465) is N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide?
The canonical SMILES for N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide is CCCCCCCCCCCCCCCCCCOc1ccc(S(=O)(=O)C(CC)C(=O)Nc2cc(O)c(NCOc3ccc(Cl)c(Cl)c3)cc2Cl)cc1.
What is the InChIKey of N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide?
The InChIKey is WMYYJTBLQQSFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H57Cl3N2O6S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26-51-31-20-23-33(24-21-31)53(49,50)40(4-2)41(48)46-37-29-39(47)38(28-36(37)44)45-30-52-32-22-25-34(42)35(43)27-32/h20-25,27-29,40,45,47H,3-19,26,30H2,1-2H3,(H,46,48).
What are the key properties of N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide?
N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide has a molecular weight of 812.34 g/mol, XLogP of 12.63, 27 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-4-[(3,4-dichlorophenoxy)methylamino]-5-hydroxyphenyl]-2-(4-octadecoxyphenyl)sulfonylbutanamide is sourced from PubChem (CID 20576465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).