(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide

C36H41ClN8O7S — CID 136715885

IUPAC(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide
SMILESCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(/N=N/c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C36H41ClN8O7S/c1-8-30(52-31-14-11-22(35(4,5)9-2)15-25(31)36(6,7)10-3)34(47)41-27-17-23(16-26(37)32(27)46)42-43-33-21(19-38)20-40-44(33)28-13-12-24(53(39,50)51)18-29(28)45(48)49/h11-18,20,30,46H,8-10H2,1-7H3,(H,41,47)(H2,39,50,51)/b43-42+/t30-/m1/s1
InChIKeyNOLOTQDEHTWGHW-HVFSQBNHSA-N
MW765.29 g/mol
LogP8.25
Rot. Bonds14

About (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide

(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide (PubChem CID 136715885) has the molecular formula C36H41ClN8O7S and a molecular weight of 765.29 g/mol. Its IUPAC name is (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide.

Molecular Properties

Compound Name(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide
PubChem CID136715885
Molecular FormulaC36H41ClN8O7S
Molecular Weight765.29 g/mol
Exact Mass764.25
IUPAC Name(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide
SMILESCC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(/N=N/c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(Cl)c1O
InChIInChI=1S/C36H41ClN8O7S/c1-8-30(52-31-14-11-22(35(4,5)9-2)15-25(31)36(6,7)10-3)34(47)41-27-17-23(16-26(37)32(27)46)42-43-33-21(19-38)20-40-44(33)28-13-12-24(53(39,50)51)18-29(28)45(48)49/h11-18,20,30,46H,8-10H2,1-7H3,(H,41,47)(H2,39,50,51)/b43-42+/t30-/m1/s1
InChIKeyNOLOTQDEHTWGHW-HVFSQBNHSA-N
XLogP8.25
TPSA228.19 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.29
LogP ≤ 58.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-acetamido-5-chloro-2-hydroxy-3-(2,2,3,3,3-pentafluoropropanoylamino)phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 102370757
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(3-chloro-2-hydroxy-5-isothiocyanato-4-methylphenyl)butanamide
CID 21426824
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-hydroxy-4-(methanesulfonamido)phenyl]butanamide
CID 101307852
(2S)-N-(3-amino-4-chlorophenyl)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 92846699
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[2-[[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]disulfanyl]phenyl]butanamide
CID 11828951
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-(2-fluorobutanoylamino)-3-hydroxyphenyl]butanamide
CID 101292228
N-[3-[3-anilino-2-methoxy-2-(2-nitrophenyl)sulfanyl-3-oxopropanoyl]phenyl]-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanamide
CID 20559244
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)butanamide
CID 58676311
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-imidazol-1-yl-5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]butanamide
CID 20555349
2-(2,4-ditert-butylphenoxy)-N-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)butanamide
CID 101164913
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[4-chloro-3-[[3-(2-methyl-1,3-dithiolan-2-yl)-3-oxopropanoyl]amino]phenyl]butanamide
CID 139624753
N-[4-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]-2-chlorophenyl]-2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-4,4-dimethyl-3-oxopentanamide
CID 15065657

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide?
The IUPAC name of (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide (CID 136715885) is (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide.
What is the SMILES notation for (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide?
The canonical SMILES for (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide is CC[C@@H](Oc1ccc(C(C)(C)CC)cc1C(C)(C)CC)C(=O)Nc1cc(/N=N/c2c(C#N)cnn2-c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])cc(Cl)c1O.
What is the InChIKey of (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide?
The InChIKey is NOLOTQDEHTWGHW-HVFSQBNHSA-N. The full InChI is InChI=1S/C36H41ClN8O7S/c1-8-30(52-31-14-11-22(35(4,5)9-2)15-25(31)36(6,7)10-3)34(47)41-27-17-23(16-26(37)32(27)46)42-43-33-21(19-38)20-40-44(33)28-13-12-24(53(39,50)51)18-29(28)45(48)49/h11-18,20,30,46H,8-10H2,1-7H3,(H,41,47)(H2,39,50,51)/b43-42+/t30-/m1/s1.
What are the key properties of (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide?
(2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide has a molecular weight of 765.29 g/mol, XLogP of 8.25, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-[3-chloro-5-[[4-cyano-1-(2-nitro-4-sulfamoylphenyl)pyrazol-5-yl]diazenyl]-2-hydroxyphenyl]butanamide is sourced from PubChem (CID 136715885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).