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

C21H28N2O3S2 — CID 87803380

IUPAC2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
SMILESC[C@@H](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)/t15-/m1/s1
InChIKeyNKKLEOMSAKKLPI-OAHLLOKOSA-N
MW420.60 g/mol
LogP4.41
Rot. Bonds7

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

2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide (PubChem CID 87803380) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide.

Molecular Properties

Compound Name2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
PubChem CID87803380
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide
SMILESC[C@@H](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)/t15-/m1/s1
InChIKeyNKKLEOMSAKKLPI-OAHLLOKOSA-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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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
The IUPAC name of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide (CID 87803380) is 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide.
What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide is C[C@@H](NC(=S)COc1ccc(C(C)(C)C)cc1)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
The InChIKey is NKKLEOMSAKKLPI-OAHLLOKOSA-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)/t15-/m1/s1.
What are the key properties of 2-(4-tert-butylphenoxy)-N-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide?
2-(4-tert-butylphenoxy)-N-[(1R)-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-[(1R)-1-[4-(methanesulfonamido)phenyl]ethyl]ethanethioamide is sourced from PubChem (CID 87803380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).