2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide

C21H28N2O3S2 — CID 87803381

IUPAC2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
SMILESCC(NC(=S)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S2/c1-15(16-6-10-18(11-7-16)23-28(5,24)25)22-20(27)14-26-19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,27)
InChIKeyNKKLEOMSAKKLPI-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.41
Rot. Bonds7

About 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide

2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide (PubChem CID 87803381) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
PubChem CID87803381
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
SMILESCC(NC(=S)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H28N2O3S2/c1-15(16-6-10-18(11-7-16)23-28(5,24)25)22-20(27)14-26-19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,27)
InChIKeyNKKLEOMSAKKLPI-UHFFFAOYSA-N
XLogP4.41
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[[2-(4-tert-butylphenoxy)acetyl]amino]ethyl]phenyl]propanamide
CID 55657683
[(1S)-1-[4-(methanesulfonamido)phenyl]ethyl]thiourea
CID 142686883
2-(4-tert-butylphenoxy)-N-[(1R)-1-(4-fluorophenyl)ethyl]acetamide
CID 2462788
N-[(1R)-1-(4-aminophenyl)ethyl]-2-(4-tert-butylphenoxy)acetamide
CID 58640419
[(2R)-2-[(4-tert-butylphenyl)methyl]-3-[[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]carbamothioylamino]propyl] 2,2-dimethylpropanoate
CID 87916668
2-(4-tert-butylphenoxy)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 17329495
[[2-[4-(methanesulfonamido)phenoxy]acetyl]amino]thiourea
CID 89489484
2-[4-[(4-tert-butylphenyl)sulfonylamino]phenoxy]acetate
CID 6978471
2-(4-tert-butylphenoxy)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133190699
N-[1-(4-tert-butylphenyl)ethyl]-2-(3,5-dimethoxyphenoxy)acetamide
CID 132655775
2-(4-tert-butylphenoxy)-N-[(1S)-1-(4-imidazol-1-ylphenyl)ethyl]acetamide
CID 25352795
3-(4-tert-butylphenyl)-N-[2-[4-(methanesulfonamido)phenyl]ethyl]propanethioamide
CID 87894228

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide (CID 87803381) is 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide is CC(NC(=S)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
The InChIKey is NKKLEOMSAKKLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c1-15(16-6-10-18(11-7-16)23-28(5,24)25)22-20(27)14-26-19-12-8-17(9-13-19)21(2,3)4/h6-13,15,23H,14H2,1-5H3,(H,22,27).
What are the key properties of 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide has a molecular weight of 420.60 g/mol, XLogP of 4.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenoxy)-N-[1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide is sourced from PubChem (CID 87803381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).