N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide

C26H29NO4S — CID 19218783

IUPACN-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)N(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H29NO4S/c1-26(2,3)21-16-18-23(19-17-21)31-20-10-15-25(28)27(22-11-6-4-7-12-22)32(29,30)24-13-8-5-9-14-24/h4-9,11-14,16-19H,10,15,20H2,1-3H3
InChIKeyQUQXJYKBAHVSSC-UHFFFAOYSA-N
MW451.59 g/mol
LogP5.57
Rot. Bonds8

About N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide

N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide (PubChem CID 19218783) has the molecular formula C26H29NO4S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide
PubChem CID19218783
Molecular FormulaC26H29NO4S
Molecular Weight451.59 g/mol
Exact Mass451.18
IUPAC NameN-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide
SMILESCC(C)(C)c1ccc(OCCCC(=O)N(c2ccccc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C26H29NO4S/c1-26(2,3)21-16-18-23(19-17-21)31-20-10-15-25(28)27(22-11-6-4-7-12-22)32(29,30)24-13-8-5-9-14-24/h4-9,11-14,16-19H,10,15,20H2,1-3H3
InChIKeyQUQXJYKBAHVSSC-UHFFFAOYSA-N
XLogP5.57
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.59
LogP ≤ 55.57
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)-4-(4-tert-butylphenoxy)-N-(4-ethylphenyl)butanamide
CID 19218787
4-(4-methylphenoxy)-N-(4-methylphenyl)sulfonyl-N-phenylbutanamide
CID 19218749
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-phenoxybutanamide
CID 19218615
N-(benzenesulfonyl)-4-(4-chloro-3,5-dimethylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19219241
4-(4-chlorophenoxy)-N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)butanamide
CID 19218828
N-(benzenesulfonyl)-N-(2,3-dimethylphenyl)-4-phenoxybutanamide
CID 19218618
N-(4-ethoxyphenyl)-4-(3-methylphenoxy)-N-(4-methylphenyl)sulfonylbutanamide
CID 19218720
N-(benzenesulfonyl)-2-(4-methylphenoxy)-N-(4-methylphenyl)acetamide
CID 19212675
N-(benzenesulfonyl)-N-(4-butylphenyl)-4-(3-methylphenoxy)butanamide
CID 19218723
N-(4-chlorophenyl)sulfonyl-N-(4-ethoxyphenyl)-4-(4-ethylphenoxy)butanamide
CID 19218865
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(4-tert-butylphenoxy)butan-1-one
CID 16550663
4-(4-tert-butylphenoxy)butanamide
CID 82041345

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide?
The IUPAC name of N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide (CID 19218783) is N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide?
The canonical SMILES for N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide is CC(C)(C)c1ccc(OCCCC(=O)N(c2ccccc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide?
The InChIKey is QUQXJYKBAHVSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4S/c1-26(2,3)21-16-18-23(19-17-21)31-20-10-15-25(28)27(22-11-6-4-7-12-22)32(29,30)24-13-8-5-9-14-24/h4-9,11-14,16-19H,10,15,20H2,1-3H3.
What are the key properties of N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide?
N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide has a molecular weight of 451.59 g/mol, XLogP of 5.57, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-(4-tert-butylphenoxy)-N-phenylbutanamide is sourced from PubChem (CID 19218783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).