1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone

C19H28N2O4S — CID 2240997

IUPAC1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCCCC1
InChIInChI=1S/C19H28N2O4S/c22-19(20-12-4-1-2-5-13-20)16-25-17-8-10-18(11-9-17)26(23,24)21-14-6-3-7-15-21/h8-11H,1-7,12-16H2
InChIKeyWHWSRCAQSNPCNS-UHFFFAOYSA-N
MW380.51 g/mol
LogP2.64
Rot. Bonds5

About 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone

1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone (PubChem CID 2240997) has the molecular formula C19H28N2O4S and a molecular weight of 380.51 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
PubChem CID2240997
Molecular FormulaC19H28N2O4S
Molecular Weight380.51 g/mol
Exact Mass380.18
IUPAC Name1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone
SMILESO=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCCCC1
InChIInChI=1S/C19H28N2O4S/c22-19(20-12-4-1-2-5-13-20)16-25-17-8-10-18(11-9-17)26(23,24)21-14-6-3-7-15-21/h8-11H,1-7,12-16H2
InChIKeyWHWSRCAQSNPCNS-UHFFFAOYSA-N
XLogP2.64
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-Piperidin-1-ylpropoxy)benzenesulfonamide
CID 70685675
N-(2-Azepan-1-yl-2-oxo-ethyl)-4-methoxy-N-methyl-benzenesulfonamide
CID 893362
N-methyl-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1082957
N-propan-2-yl-2-(4-pyrrolidin-1-ylsulfonylphenoxy)acetamide
CID 1082958
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-cyclopropylacetamide
CID 1210664
Ethyl 1-[2-(4-morpholin-4-ylsulfonylphenoxy)acetyl]piperidine-3-carboxylate
CID 4095236
2-(4-Piperidin-1-ylsulfonylphenoxy)-1-pyrrolidin-1-ylethanone
CID 6459962
N-cyclopropyl-2-(4-morpholin-4-ylsulfonylphenoxy)acetamide
CID 6460491
4-[2-(Morpholin-4-yl)ethoxy]benzene-1-sulfonamide
CID 18971452
2-Phenoxy-1-(4-propylsulfonylpiperazin-1-yl)ethanone
CID 740702
Methyl [4-(morpholin-4-ylsulfonyl)phenoxy]acetate
CID 647348
2-[4-(cyclohexylsulfamoyl)phenoxy]-N-cyclopentylacetamide
CID 1005556

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone (CID 2240997) is 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone is O=C(COc1ccc(S(=O)(=O)N2CCCCC2)cc1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
The InChIKey is WHWSRCAQSNPCNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O4S/c22-19(20-12-4-1-2-5-13-20)16-25-17-8-10-18(11-9-17)26(23,24)21-14-6-3-7-15-21/h8-11H,1-7,12-16H2.
What are the key properties of 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone?
1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone has a molecular weight of 380.51 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(4-piperidin-1-ylsulfonylphenoxy)ethanone is sourced from PubChem (CID 2240997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).