N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide

C25H26ClNO5S — CID 19219241

IUPACN-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(N(C(=O)CCCOc2cc(C)c(Cl)c(C)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26ClNO5S/c1-18-16-22(17-19(2)25(18)26)32-15-7-10-24(28)27(20-11-13-21(31-3)14-12-20)33(29,30)23-8-5-4-6-9-23/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3
InChIKeyJCIRZGACXXUOEF-UHFFFAOYSA-N
MW488.01 g/mol
LogP5.55
Rot. Bonds9

About N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide

N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide (PubChem CID 19219241) has the molecular formula C25H26ClNO5S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide
PubChem CID19219241
Molecular FormulaC25H26ClNO5S
Molecular Weight488.01 g/mol
Exact Mass487.12
IUPAC NameN-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide
SMILESCOc1ccc(N(C(=O)CCCOc2cc(C)c(Cl)c(C)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C25H26ClNO5S/c1-18-16-22(17-19(2)25(18)26)32-15-7-10-24(28)27(20-11-13-21(31-3)14-12-20)33(29,30)23-8-5-4-6-9-23/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3
InChIKeyJCIRZGACXXUOEF-UHFFFAOYSA-N
XLogP5.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.01
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-3,5-dimethylphenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)acetamide
CID 19217451
4-(4-methylphenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylbutanamide
CID 19218749
4-(2,4-dimethylphenoxy)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218973
4-(2,4-dichlorophenoxy)-N-(4-methoxyphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218645
N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide
CID 19218783
4-(4-chloro-3,5-dimethylphenoxy)-N-(2,3-dimethylphenyl)-N-(4-methylphenyl)sulfonylbutanamide
CID 19219251
N-(benzenesulfonyl)-2-(2,5-dichlorophenoxy)-N-(4-methoxyphenyl)acetamide
CID 19217653
N-(benzenesulfonyl)-2-(2,3-dimethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 19218157
4-(4-chlorophenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19218828
N-(benzenesulfonyl)-2-(4-bromo-2,6-dimethylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 19218435
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-phenoxybutanamide
CID 19218615
N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19218787

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide?
The IUPAC name of N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide (CID 19219241) is N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide?
The canonical SMILES for N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide is COc1ccc(N(C(=O)CCCOc2cc(C)c(Cl)c(C)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide?
The InChIKey is JCIRZGACXXUOEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO5S/c1-18-16-22(17-19(2)25(18)26)32-15-7-10-24(28)27(20-11-13-21(31-3)14-12-20)33(29,30)23-8-5-4-6-9-23/h4-6,8-9,11-14,16-17H,7,10,15H2,1-3H3.
What are the key properties of N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide?
N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide has a molecular weight of 488.01 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide is sourced from PubChem (CID 19219241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).