N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide

C21H23ClN2O5S — CID 20618135

IUPACN-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
SMILESC=C(C)C(=O)Nc1cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C21H23ClN2O5S/c1-5-19(30(28,29)14-8-6-13(4)7-9-14)21(27)23-16-11-18(25)17(10-15(16)22)24-20(26)12(2)3/h6-11,19,25H,2,5H2,1,3-4H3,(H,23,27)(H,24,26)
InChIKeyAZQKZBZMGSDSOE-UHFFFAOYSA-N
MW450.94 g/mol
LogP4.06
Rot. Bonds7

About N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide

N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide (PubChem CID 20618135) has the molecular formula C21H23ClN2O5S and a molecular weight of 450.94 g/mol. Its IUPAC name is N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide.

Molecular Properties

Compound NameN-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
PubChem CID20618135
Molecular FormulaC21H23ClN2O5S
Molecular Weight450.94 g/mol
Exact Mass450.10
IUPAC NameN-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
SMILESC=C(C)C(=O)Nc1cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c2ccc(C)cc2)cc1O
InChIInChI=1S/C21H23ClN2O5S/c1-5-19(30(28,29)14-8-6-13(4)7-9-14)21(27)23-16-11-18(25)17(10-15(16)22)24-20(26)12(2)3/h6-11,19,25H,2,5H2,1,3-4H3,(H,23,27)(H,24,26)
InChIKeyAZQKZBZMGSDSOE-UHFFFAOYSA-N
XLogP4.06
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.94
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
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
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-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
CID 20665617
N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)sulfonylbutanamide
CID 20618154
N-(4-acetamido-2-chloro-5-hydroxyphenyl)-2-(4-methylphenyl)sulfonylbutanamide;N-(4-amino-2-chloro-5-hydroxyphenyl)-2-(4-methylphenyl)sulfonylbutanamide;5-chloro-2-methyl-1,3-benzoxazol-6-amine;N-(5-chloro-2-methyl-1,3-benzoxazol-6-yl)-2-(4-methylphenyl)sulfonylbutanamide;2-(4-methylphenyl)sulfonylbutanoyl chloride
CID 157206496
2,6-dichloro-N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]pyridine-3-carboxamide
CID 18740299
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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide?
The IUPAC name of N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide (CID 20618135) is N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide.
What is the SMILES notation for N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide?
The canonical SMILES for N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide is C=C(C)C(=O)Nc1cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c2ccc(C)cc2)cc1O.
What is the InChIKey of N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide?
The InChIKey is AZQKZBZMGSDSOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O5S/c1-5-19(30(28,29)14-8-6-13(4)7-9-14)21(27)23-16-11-18(25)17(10-15(16)22)24-20(26)12(2)3/h6-11,19,25H,2,5H2,1,3-4H3,(H,23,27)(H,24,26).
What are the key properties of N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide?
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide has a molecular weight of 450.94 g/mol, XLogP of 4.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide is sourced from PubChem (CID 20618135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).