N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide

C25H22ClN3O5S — CID 22964937

IUPACN-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C#N)cc2)cc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22ClN3O5S/c1-3-23(35(33,34)18-10-4-15(2)5-11-18)25(32)28-20-13-22(30)21(12-19(20)26)29-24(31)17-8-6-16(14-27)7-9-17/h4-13,23,30H,3H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyYODPJKGYDQMLQU-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.67
Rot. Bonds7

About N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide

N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide (PubChem CID 22964937) has the molecular formula C25H22ClN3O5S and a molecular weight of 511.99 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
PubChem CID22964937
Molecular FormulaC25H22ClN3O5S
Molecular Weight511.99 g/mol
Exact Mass511.10
IUPAC NameN-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide
SMILESCCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C#N)cc2)cc1Cl)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H22ClN3O5S/c1-3-23(35(33,34)18-10-4-15(2)5-11-18)25(32)28-20-13-22(30)21(12-19(20)26)29-24(31)17-8-6-16(14-27)7-9-17/h4-13,23,30H,3H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyYODPJKGYDQMLQU-UHFFFAOYSA-N
XLogP4.67
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-[4-[2-(4-tert-butylphenyl)sulfonylbutanoylamino]-5-chloro-2-hydroxyphenyl]-4-methylbenzamide;N-[5-chloro-4-[2-(3,4-dimethylphenyl)sulfonylpropanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 90889339
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
butan-2-yl 4-[[5-chloro-2-hydroxy-4-[2-(4-methylsulfanylphenyl)sulfonylbutanoylamino]phenyl]carbamoyl]benzoate
CID 20742621
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-4-methylbenzamide;3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]benzamide;bis(N-[2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-3-methylbenzamide)
CID 91365378
3-chloro-N-[5-chloro-2-hydroxy-4-[2-(2-methylpyrimidin-5-yl)sulfonylbutanoylamino]phenyl]-4-fluorobenzamide
CID 59935585
4-N-butan-2-yl-1-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methylbutylsulfanyl)phenyl]sulfonylbutanoylamino]phenyl]benzene-1,4-dicarboxamide
CID 20742613
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
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
N-[4-[2-(3,5-dimethylphenyl)sulfonylbutanoylamino]-2-hydroxyphenyl]-4-methylbenzamide
CID 20607003
3,4-dichloro-N-[5-chloro-2-hydroxy-4-[2-[4-(2-methyloctoxy)phenyl]sulfonylbutanoylamino]phenyl]benzamide
CID 59940425

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide (CID 22964937) is N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide is CCC(C(=O)Nc1cc(O)c(NC(=O)c2ccc(C#N)cc2)cc1Cl)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide?
The InChIKey is YODPJKGYDQMLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN3O5S/c1-3-23(35(33,34)18-10-4-15(2)5-11-18)25(32)28-20-13-22(30)21(12-19(20)26)29-24(31)17-8-6-16(14-27)7-9-17/h4-13,23,30H,3H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide?
N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide has a molecular weight of 511.99 g/mol, XLogP of 4.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-hydroxy-4-[2-(4-methylphenyl)sulfonylbutanoylamino]phenyl]-4-cyanobenzamide is sourced from PubChem (CID 22964937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).