N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide

C20H27NO3S2 — CID 135051740

IUPACN-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide
SMILESCOCC(SC(C)C)c1cccc(C)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO3S2/c1-14(2)25-19(13-24-5)18-8-6-7-16(4)20(18)21-26(22,23)17-11-9-15(3)10-12-17/h6-12,14,19,21H,13H2,1-5H3
InChIKeyPUHSRLYTKXDKPU-UHFFFAOYSA-N
MW393.57 g/mol
LogP4.93
Rot. Bonds8

About N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide

N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide (PubChem CID 135051740) has the molecular formula C20H27NO3S2 and a molecular weight of 393.57 g/mol. Its IUPAC name is N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide
PubChem CID135051740
Molecular FormulaC20H27NO3S2
Molecular Weight393.57 g/mol
Exact Mass393.14
IUPAC NameN-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide
SMILESCOCC(SC(C)C)c1cccc(C)c1NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C20H27NO3S2/c1-14(2)25-19(13-24-5)18-8-6-7-16(4)20(18)21-26(22,23)17-11-9-15(3)10-12-17/h6-12,14,19,21H,13H2,1-5H3
InChIKeyPUHSRLYTKXDKPU-UHFFFAOYSA-N
XLogP4.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-6-(2-methoxy-1-propan-2-ylsulfanylethyl)phenyl]-4-methylbenzenesulfonamide
CID 135051824
4-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 2804542
N-(2-chloro-6-methylphenyl)-4-methylbenzenesulfonamide
CID 19256835
N-(2-methoxyethyl)-3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzamide
CID 109063672
4-[(2,6-dimethylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 109059730
4-methoxy-3-methyl-N-(2-methyl-6-propan-2-ylphenyl)benzenesulfonamide
CID 956359
N-(2-methyl-6-propan-2-ylphenyl)-4-nitrobenzenesulfonamide
CID 898813
4-[(2R)-butan-2-yl]-N-(2,6-dimethylphenyl)benzenesulfonamide
CID 8504699
(2S)-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 126187597
methyl 3-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzoate
CID 99582827
N-tert-butyl-4-[(2-methyl-6-propan-2-ylphenyl)sulfamoyl]benzamide
CID 109061140
3-methoxy-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 81078841

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide (CID 135051740) is N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide is COCC(SC(C)C)c1cccc(C)c1NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide?
The InChIKey is PUHSRLYTKXDKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3S2/c1-14(2)25-19(13-24-5)18-8-6-7-16(4)20(18)21-26(22,23)17-11-9-15(3)10-12-17/h6-12,14,19,21H,13H2,1-5H3.
What are the key properties of N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide?
N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide has a molecular weight of 393.57 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methoxy-1-propan-2-ylsulfanylethyl)-6-methylphenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 135051740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).