2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide

C21H31ClN2O4S — CID 1293677

IUPAC2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C21H31ClN2O4S/c1-16-13-18(22)20(29(26,27)24-11-7-2-3-8-12-24)14-19(16)28-15-21(25)23-17-9-5-4-6-10-17/h13-14,17H,2-12,15H2,1H3,(H,23,25)
InChIKeyMGFNXWYSLOODOM-UHFFFAOYSA-N
MW443.01 g/mol
LogP4.04
Rot. Bonds6

About 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide

2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide (PubChem CID 1293677) has the molecular formula C21H31ClN2O4S and a molecular weight of 443.01 g/mol. Its IUPAC name is 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide
PubChem CID1293677
Molecular FormulaC21H31ClN2O4S
Molecular Weight443.01 g/mol
Exact Mass442.17
IUPAC Name2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide
SMILESCc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1
InChIInChI=1S/C21H31ClN2O4S/c1-16-13-18(22)20(29(26,27)24-11-7-2-3-8-12-24)14-19(16)28-15-21(25)23-17-9-5-4-6-10-17/h13-14,17H,2-12,15H2,1H3,(H,23,25)
InChIKeyMGFNXWYSLOODOM-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.01
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chloro-2-methyl-5-pyrrolidin-1-ylsulfonylphenoxy)-N-cyclohexylacetamide
CID 2203667
2-(4-chloro-2-methyl-5-piperidin-1-ylsulfonylphenoxy)acetamide
CID 976547
2-[4-chloro-2-methyl-5-(1,2-oxazol-3-ylsulfamoyl)phenoxy]-N-cyclohexylacetamide
CID 2204065
2-(2,4-dimethylphenoxy)-N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 108559999
2-(4-chloro-2-thiomorpholin-4-ylsulfonylphenoxy)-N-cyclopentylacetamide
CID 27241017
[2-(cyclopentylamino)-2-oxoethyl] 4-chloro-3-pyrrolidin-1-ylsulfonylbenzoate
CID 2999971
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 42970356
2-(2-bromo-4-chloro-3,5-dimethylphenoxy)-N-cyclohexylacetamide
CID 19201338
2,5-dichloro-4-[2-(cyclopropylamino)-2-oxoethoxy]benzenesulfonyl chloride
CID 82910142
N-cyclopropyl-2-(2-methyl-4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6462487
3-(azepan-1-ylsulfonyl)-N-cycloheptyl-4-methylbenzamide
CID 9003730
2-(3-chloro-2-formylphenoxy)-N-cycloheptylacetamide
CID 62573467

Frequently Asked Questions

What is the IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide?
The IUPAC name of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide (CID 1293677) is 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide?
The canonical SMILES for 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide is Cc1cc(Cl)c(S(=O)(=O)N2CCCCCC2)cc1OCC(=O)NC1CCCCC1.
What is the InChIKey of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide?
The InChIKey is MGFNXWYSLOODOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClN2O4S/c1-16-13-18(22)20(29(26,27)24-11-7-2-3-8-12-24)14-19(16)28-15-21(25)23-17-9-5-4-6-10-17/h13-14,17H,2-12,15H2,1H3,(H,23,25).
What are the key properties of 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide?
2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide has a molecular weight of 443.01 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(azepan-1-ylsulfonyl)-4-chloro-2-methylphenoxy]-N-cyclohexylacetamide is sourced from PubChem (CID 1293677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).