4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide

C18H29BrN2O4S — CID 108572938

IUPAC4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
SMILESCCS(=O)(=O)NCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O4S/c1-5-26(23,24)21-11-10-20-17(22)7-6-12-25-16-9-8-14(13-15(16)19)18(2,3)4/h8-9,13,21H,5-7,10-12H2,1-4H3,(H,20,22)
InChIKeyXIPZCRAIUKXPRC-UHFFFAOYSA-N
MW449.41 g/mol
LogP2.96
Rot. Bonds10

About 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide

4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide (PubChem CID 108572938) has the molecular formula C18H29BrN2O4S and a molecular weight of 449.41 g/mol. Its IUPAC name is 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide.

Molecular Properties

Compound Name4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
PubChem CID108572938
Molecular FormulaC18H29BrN2O4S
Molecular Weight449.41 g/mol
Exact Mass448.10
IUPAC Name4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
SMILESCCS(=O)(=O)NCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C18H29BrN2O4S/c1-5-26(23,24)21-11-10-20-17(22)7-6-12-25-16-9-8-14(13-15(16)19)18(2,3)4/h8-9,13,21H,5-7,10-12H2,1-4H3,(H,20,22)
InChIKeyXIPZCRAIUKXPRC-UHFFFAOYSA-N
XLogP2.96
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-tert-butylphenoxy)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]butanamide
CID 108932581
4-(2-bromo-4-tert-butylphenoxy)-N-pentylbutanamide
CID 19201307
4-(2-bromo-4-tert-butylphenoxy)-N-prop-2-enylbutanamide
CID 19201321
4-(2-bromo-4-tert-butylphenoxy)-N-(2-methylpropyl)butanamide
CID 19201294
4-(2-chlorophenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide
CID 108573011
4-(2-bromo-4-tert-butylphenoxy)-N-phenylbutanamide
CID 19201486
4-(2-bromo-4-tert-butylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19201525
4-(2-bromo-4-tert-butylphenoxy)-N-(4-butylphenyl)butanamide
CID 19201575
1-[3-(2-bromo-4-tert-butylphenoxy)propyl]-3-(3-methoxypropyl)urea
CID 108881958
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528
4-(2-bromo-4-tert-butylphenoxy)-N-[(E)-(2-ethoxynaphthalen-1-yl)methylideneamino]butanamide
CID 19208179
4-(2-bromo-4-methylphenoxy)-N-pentylbutanamide
CID 19201308

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide?
The IUPAC name of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide (CID 108572938) is 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide.
What is the SMILES notation for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide?
The canonical SMILES for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide is CCS(=O)(=O)NCCNC(=O)CCCOc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide?
The InChIKey is XIPZCRAIUKXPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29BrN2O4S/c1-5-26(23,24)21-11-10-20-17(22)7-6-12-25-16-9-8-14(13-15(16)19)18(2,3)4/h8-9,13,21H,5-7,10-12H2,1-4H3,(H,20,22).
What are the key properties of 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide?
4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide has a molecular weight of 449.41 g/mol, XLogP of 2.96, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-tert-butylphenoxy)-N-[2-(ethylsulfonylamino)ethyl]butanamide is sourced from PubChem (CID 108572938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).