N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide

C27H31NO4S — CID 19218723

IUPACN-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide
SMILESCCCCc1ccc(N(C(=O)CCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO4S/c1-3-4-11-23-16-18-24(19-17-23)28(33(30,31)26-13-6-5-7-14-26)27(29)15-9-20-32-25-12-8-10-22(2)21-25/h5-8,10,12-14,16-19,21H,3-4,9,11,15,20H2,1-2H3
InChIKeyPEBDDPGEVFAIBQ-UHFFFAOYSA-N
MW465.62 g/mol
LogP5.92
Rot. Bonds11

About N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide

N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide (PubChem CID 19218723) has the molecular formula C27H31NO4S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide
PubChem CID19218723
Molecular FormulaC27H31NO4S
Molecular Weight465.62 g/mol
Exact Mass465.20
IUPAC NameN-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide
SMILESCCCCc1ccc(N(C(=O)CCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C27H31NO4S/c1-3-4-11-23-16-18-24(19-17-23)28(33(30,31)26-13-6-5-7-14-26)27(29)15-9-20-32-25-12-8-10-22(2)21-25/h5-8,10,12-14,16-19,21H,3-4,9,11,15,20H2,1-2H3
InChIKeyPEBDDPGEVFAIBQ-UHFFFAOYSA-N
XLogP5.92
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.62
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-N-(4-butylphenyl)-4-phenoxybutanamide
CID 19218615
N-(4-ethoxyphenyl)-4-(3-methylphenoxy)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218720
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218726
N-(benzenesulfonyl)-N-(4-butylphenyl)-2-(3,4-dimethylphenoxy)acetamide
CID 19217557
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonylpentanamide
CID 19210416
N-(benzenesulfonyl)-4-(2,4-dimethylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19218970
4-(4-methylphenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylbutanamide
CID 19218749
N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19218787
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-phenoxybutanamide
CID 19218618
N-(4-butylphenyl)-N-(4-methylphenyl)sulfonyl-2-(4-propylphenoxy)acetamide
CID 19212877
N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19219241
N-(4-butylphenyl)-6-(1,3-dioxoisoindol-2-yl)-N-(4-methylphenyl)sulfonylhexanamide
CID 19219107

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide (CID 19218723) is N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide is CCCCc1ccc(N(C(=O)CCCOc2cccc(C)c2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide?
The InChIKey is PEBDDPGEVFAIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO4S/c1-3-4-11-23-16-18-24(19-17-23)28(33(30,31)26-13-6-5-7-14-26)27(29)15-9-20-32-25-12-8-10-22(2)21-25/h5-8,10,12-14,16-19,21H,3-4,9,11,15,20H2,1-2H3.
What are the key properties of N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide?
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide has a molecular weight of 465.62 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 19218723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).