1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone

C22H35N3O5S — CID 55639416

IUPAC1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C
InChIInChI=1S/C22H35N3O5S/c1-19-17-20(7-8-21(19)30-16-15-29-2)31(27,28)25-13-11-23(12-14-25)18-22(26)24-9-5-3-4-6-10-24/h7-8,17H,3-6,9-16,18H2,1-2H3
InChIKeyWFCWXZWSKMRTPL-UHFFFAOYSA-N
MW453.61 g/mol
LogP1.73
Rot. Bonds8

About 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone (PubChem CID 55639416) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
PubChem CID55639416
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Name1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
SMILESCOCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C
InChIInChI=1S/C22H35N3O5S/c1-19-17-20(7-8-21(19)30-16-15-29-2)31(27,28)25-13-11-23(12-14-25)18-22(26)24-9-5-3-4-6-10-24/h7-8,17H,3-6,9-16,18H2,1-2H3
InChIKeyWFCWXZWSKMRTPL-UHFFFAOYSA-N
XLogP1.73
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55681655
2-(2-methyl-4-pyrrolidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 3161694
4-(2-methoxyethoxy)-3-methyl-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzenesulfonamide
CID 46457688
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
CID 87027482
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535
ethyl 4-(3-methyl-4-propoxyphenyl)sulfonylpiperazine-1-carboxylate
CID 6472617
2-[4-(3,4-dimethoxyphenyl)sulfonylpiperazin-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 9435637
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55512311
dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 71902439
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone (CID 55639416) is 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone is COCCOc1ccc(S(=O)(=O)N2CCN(CC(=O)N3CCCCCC3)CC2)cc1C.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
The InChIKey is WFCWXZWSKMRTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-19-17-20(7-8-21(19)30-16-15-29-2)31(27,28)25-13-11-23(12-14-25)18-22(26)24-9-5-3-4-6-10-24/h7-8,17H,3-6,9-16,18H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone has a molecular weight of 453.61 g/mol, XLogP of 1.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 55639416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).