N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide

C27H29ClN2O6S — CID 20665617

IUPACN-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c2cccc(C)c2)cc1O
InChIInChI=1S/C27H29ClN2O6S/c1-4-24(36-18-11-7-6-8-12-18)26(32)30-22-15-20(28)21(16-23(22)31)29-27(33)25(5-2)37(34,35)19-13-9-10-17(3)14-19/h6-16,24-25,31H,4-5H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyAVZIJYPZNVGVNK-UHFFFAOYSA-N
MW545.06 g/mol
LogP5.34
Rot. Bonds10

About N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide

N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide (PubChem CID 20665617) has the molecular formula C27H29ClN2O6S and a molecular weight of 545.06 g/mol. Its IUPAC name is N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide.

Molecular Properties

Compound NameN-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
PubChem CID20665617
Molecular FormulaC27H29ClN2O6S
Molecular Weight545.06 g/mol
Exact Mass544.14
IUPAC NameN-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide
SMILESCCC(Oc1ccccc1)C(=O)Nc1cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c2cccc(C)c2)cc1O
InChIInChI=1S/C27H29ClN2O6S/c1-4-24(36-18-11-7-6-8-12-18)26(32)30-22-15-20(28)21(16-23(22)31)29-27(33)25(5-2)37(34,35)19-13-9-10-17(3)14-19/h6-16,24-25,31H,4-5H2,1-3H3,(H,29,33)(H,30,32)
InChIKeyAVZIJYPZNVGVNK-UHFFFAOYSA-N
XLogP5.34
TPSA121.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.06
LogP ≤ 55.34
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-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-hydroxybenzamide
CID 59950442
N-[4-[2-(benzenesulfonyl)butanoylamino]-5-chloro-2-hydroxyphenyl]-2-chloro-4-methylbenzamide
CID 59950451
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
N-[2-chloro-5-hydroxy-4-(2-methylprop-2-enoylamino)phenyl]-2-(4-methylphenyl)sulfonylbutanamide
CID 20618135
N-(2,5-dichlorophenyl)-2-(3-methylphenoxy)butanamide
CID 4928572
(2R)-N-(2,5-dimethylphenyl)-2-phenoxybutanamide
CID 871725
N-(2,5-dichlorophenyl)-2-phenoxybutanamide
CID 2886435
(2R)-N-[4-methyl-2-[[(2R)-2-phenoxybutanoyl]amino]phenyl]-2-phenoxybutanamide
CID 1293024
(2R)-N-(2,6-dichlorophenyl)-2-phenoxybutanamide
CID 7890128
(2R)-N-(5-chloro-2-methylphenyl)-2-phenoxybutanamide
CID 879700
(2R)-2-(2-chlorophenoxy)-N-(2,4,5-trichlorophenyl)butanamide
CID 28573433

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide?
The IUPAC name of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide (CID 20665617) is N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide.
What is the SMILES notation for N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide?
The canonical SMILES for N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide is CCC(Oc1ccccc1)C(=O)Nc1cc(Cl)c(NC(=O)C(CC)S(=O)(=O)c2cccc(C)c2)cc1O.
What is the InChIKey of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide?
The InChIKey is AVZIJYPZNVGVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN2O6S/c1-4-24(36-18-11-7-6-8-12-18)26(32)30-22-15-20(28)21(16-23(22)31)29-27(33)25(5-2)37(34,35)19-13-9-10-17(3)14-19/h6-16,24-25,31H,4-5H2,1-3H3,(H,29,33)(H,30,32).
What are the key properties of N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide?
N-[5-chloro-2-hydroxy-4-[2-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide has a molecular weight of 545.06 g/mol, XLogP of 5.34, 10 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-(3-methylphenyl)sulfonylbutanoylamino]phenyl]-2-phenoxybutanamide is sourced from PubChem (CID 20665617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).