2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide

C23H31N3O4S — CID 99968078

IUPAC2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCN(C)CC3)c(C)c2)cc1C
InChIInChI=1S/C23H31N3O4S/c1-16-5-6-20(13-17(16)2)25-31(28,29)21-7-8-22(18(3)14-21)30-15-23(27)24-19-9-11-26(4)12-10-19/h5-8,13-14,19,25H,9-12,15H2,1-4H3,(H,24,27)
InChIKeyGJZLZLRQCIGAQK-UHFFFAOYSA-N
MW445.59 g/mol
LogP3.00
Rot. Bonds7

About 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide

2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide (PubChem CID 99968078) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide.

Molecular Properties

Compound Name2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide
PubChem CID99968078
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide
SMILESCc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCN(C)CC3)c(C)c2)cc1C
InChIInChI=1S/C23H31N3O4S/c1-16-5-6-20(13-17(16)2)25-31(28,29)21-7-8-22(18(3)14-21)30-15-23(27)24-19-9-11-26(4)12-10-19/h5-8,13-14,19,25H,9-12,15H2,1-4H3,(H,24,27)
InChIKeyGJZLZLRQCIGAQK-UHFFFAOYSA-N
XLogP3.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(cyclohexylsulfamoyl)-2-methylphenoxy]-N-cyclopropylacetamide
CID 3634459
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(2,2-dimethylpropyl)acetamide
CID 100796845
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100796843
[2-(cyclopropylamino)-2-oxoethyl] 4-[(3,4-dimethylphenyl)sulfonylamino]benzoate
CID 7880470
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[(4-sulfamoylphenyl)methyl]acetamide
CID 28562658
2-[2-methyl-4-(phenylsulfamoyl)phenoxy]-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 99968060
N-(3,4-dimethylphenyl)-2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 126394212
2-[4-(benzylsulfamoyl)-2-methylphenoxy]-N-cycloheptylacetamide
CID 126394650
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-[(1S)-1-(2-methoxyphenyl)ethyl]acetamide
CID 28555736
N-cyclopropyl-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6462487
N-[1-(3,4-dimethylphenyl)sulfonylpiperidin-4-yl]-2-(2-ethoxyphenoxy)acetamide
CID 108560702
N-[1-[2-(2,4-dimethylphenoxy)acetyl]piperidin-4-yl]-3,4-dimethylbenzenesulfonamide
CID 108564246

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide?
The IUPAC name of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide (CID 99968078) is 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide.
What is the SMILES notation for 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide?
The canonical SMILES for 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide is Cc1ccc(NS(=O)(=O)c2ccc(OCC(=O)NC3CCN(C)CC3)c(C)c2)cc1C.
What is the InChIKey of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide?
The InChIKey is GJZLZLRQCIGAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-16-5-6-20(13-17(16)2)25-31(28,29)21-7-8-22(18(3)14-21)30-15-23(27)24-19-9-11-26(4)12-10-19/h5-8,13-14,19,25H,9-12,15H2,1-4H3,(H,24,27).
What are the key properties of 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide?
2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide has a molecular weight of 445.59 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3,4-dimethylphenyl)sulfamoyl]-2-methylphenoxy]-N-(1-methylpiperidin-4-yl)acetamide is sourced from PubChem (CID 99968078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).