N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide

C22H28ClNO2S — CID 133235789

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28ClNO2S/c1-5-20(27-19-12-8-17(23)9-13-19)21(25)24-14-15-26-18-10-6-16(7-11-18)22(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,24,25)
InChIKeyUQBVMQKABIMEKB-UHFFFAOYSA-N
MW405.99 g/mol
LogP5.70
Rot. Bonds8

About N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide

N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide (PubChem CID 133235789) has the molecular formula C22H28ClNO2S and a molecular weight of 405.99 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide
PubChem CID133235789
Molecular FormulaC22H28ClNO2S
Molecular Weight405.99 g/mol
Exact Mass405.15
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C22H28ClNO2S/c1-5-20(27-19-12-8-17(23)9-13-19)21(25)24-14-15-26-18-10-6-16(7-11-18)22(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,24,25)
InChIKeyUQBVMQKABIMEKB-UHFFFAOYSA-N
XLogP5.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.99
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[2-(3,5-dimethylphenoxy)ethyl]butanamide
CID 133240278
2-(4-chlorophenyl)sulfanyl-N-[2-[4-(dimethylsulfamoyl)phenoxy]ethyl]butanamide
CID 133240493
2-(4-chlorophenyl)sulfanyl-N-[2-(2,5-dimethylphenoxy)ethyl]butanamide
CID 133166098
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]butanamide
CID 94019624
2-(4-chlorophenyl)sulfanyl-N-[3-(4-ethoxyphenyl)propyl]butanamide
CID 132659536
(2R)-2-(4-chlorophenyl)sulfanyl-N-(3-propan-2-yloxypropyl)butanamide
CID 93487779
(2R)-2-(4-chlorophenyl)sulfanyl-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 99999523
2-(4-chlorophenyl)sulfanyl-N-(2-phenylmethoxyethyl)butanamide
CID 133235781
(2R)-2-(4-chlorophenyl)sulfanyl-N-(2-phenoxyethyl)propanamide
CID 27758314
N-[2-(4-chlorophenoxy)ethyl]-2,2-dimethylpropanamide
CID 56922590
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(2R)-1-(4-methoxyphenoxy)propan-2-yl]butanamide
CID 30390512
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(2S)-1-(4-methoxyphenoxy)propan-2-yl]butanamide
CID 30390507

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide (CID 133235789) is N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide is CCC(Sc1ccc(Cl)cc1)C(=O)NCCOc1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide?
The InChIKey is UQBVMQKABIMEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO2S/c1-5-20(27-19-12-8-17(23)9-13-19)21(25)24-14-15-26-18-10-6-16(7-11-18)22(2,3)4/h6-13,20H,5,14-15H2,1-4H3,(H,24,25).
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide?
N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide has a molecular weight of 405.99 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-2-(4-chlorophenyl)sulfanylbutanamide is sourced from PubChem (CID 133235789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).