4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide

C19H22ClNO5S — CID 35978441

IUPAC4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(Cl)cc2C)c1
InChIInChI=1S/C19H22ClNO5S/c1-3-27(24,25)15-7-8-17(22)16(12-15)21-19(23)5-4-10-26-18-9-6-14(20)11-13(18)2/h6-9,11-12,22H,3-5,10H2,1-2H3,(H,21,23)
InChIKeyNFRAJTJJCYEPOM-UHFFFAOYSA-N
MW411.91 g/mol
LogP3.95
Rot. Bonds8

About 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide

4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide (PubChem CID 35978441) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide
PubChem CID35978441
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide
SMILESCCS(=O)(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(Cl)cc2C)c1
InChIInChI=1S/C19H22ClNO5S/c1-3-27(24,25)15-7-8-17(22)16(12-15)21-19(23)5-4-10-26-18-9-6-14(20)11-13(18)2/h6-9,11-12,22H,3-5,10H2,1-2H3,(H,21,23)
InChIKeyNFRAJTJJCYEPOM-UHFFFAOYSA-N
XLogP3.95
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(5-ethylsulfonyl-2-hydroxyphenyl)-4-(4-methoxyphenoxy)butanamide
CID 31618396
4-(4-chloro-2-methylphenoxy)-N-(3-sulfamoylphenyl)butanamide
CID 26580576
4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308
4-(4-chloro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)butanamide
CID 26722725
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 35978496
N-(5-ethylsulfonyl-2-hydroxyphenyl)pent-4-enamide
CID 51108082
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-[2-(4-sulfamoylphenyl)ethyl]butanamide
CID 18074478
4-(4-chloro-2-methylphenoxy)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
CID 135738466
4-(4-chloro-2-methylphenoxy)-N-[(2-hydroxynaphthalen-1-yl)methylideneamino]butanamide
CID 4623912
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(methylamino)acetamide
CID 120703363

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide (CID 35978441) is 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide is CCS(=O)(=O)c1ccc(O)c(NC(=O)CCCOc2ccc(Cl)cc2C)c1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide?
The InChIKey is NFRAJTJJCYEPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-3-27(24,25)15-7-8-17(22)16(12-15)21-19(23)5-4-10-26-18-9-6-14(20)11-13(18)2/h6-9,11-12,22H,3-5,10H2,1-2H3,(H,21,23).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide?
4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide has a molecular weight of 411.91 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-(5-ethylsulfonyl-2-hydroxyphenyl)butanamide is sourced from PubChem (CID 35978441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).