2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide

C21H26ClN3O4S — CID 2953534

IUPAC2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C21H26ClN3O4S/c1-15-10-18(22)20(30(27,28)24-13-16-6-5-9-23-12-16)11-19(15)29-14-21(26)25-17-7-3-2-4-8-17/h5-6,9-12,17,24H,2-4,7-8,13-14H2,1H3,(H,25,26)
InChIKeyDARNJBWESHZAIZ-UHFFFAOYSA-N
MW451.98 g/mol
LogP3.35
Rot. Bonds8

About 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide

2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide (PubChem CID 2953534) has the molecular formula C21H26ClN3O4S and a molecular weight of 451.98 g/mol. Its IUPAC name is 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide
PubChem CID2953534
Molecular FormulaC21H26ClN3O4S
Molecular Weight451.98 g/mol
Exact Mass451.13
IUPAC Name2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C21H26ClN3O4S/c1-15-10-18(22)20(30(27,28)24-13-16-6-5-9-23-12-16)11-19(15)29-14-21(26)25-17-7-3-2-4-8-17/h5-6,9-12,17,24H,2-4,7-8,13-14H2,1H3,(H,25,26)
InChIKeyDARNJBWESHZAIZ-UHFFFAOYSA-N
XLogP3.35
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.98
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide (CID 2953534) is 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide is Cc1cc(Cl)c(S(=O)(=O)NCc2cccnc2)cc1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide?
The InChIKey is DARNJBWESHZAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O4S/c1-15-10-18(22)20(30(27,28)24-13-16-6-5-9-23-12-16)11-19(15)29-14-21(26)25-17-7-3-2-4-8-17/h5-6,9-12,17,24H,2-4,7-8,13-14H2,1H3,(H,25,26).
What are the key properties of 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide?
2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide has a molecular weight of 451.98 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-methyl-5-(pyridin-3-ylmethylsulfamoyl)phenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 2953534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).