1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

C19H28ClN3O3S — CID 8693911

IUPAC1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)N1CCCCCCC1
InChIInChI=1S/C19H28ClN3O3S/c20-17-8-4-5-9-18(17)27(25,26)23-14-12-21(13-15-23)16-19(24)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-16H2
InChIKeyPYMYWKGEGHCTOM-UHFFFAOYSA-N
MW413.97 g/mol
LogP2.44
Rot. Bonds4

About 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone

1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone (PubChem CID 8693911) has the molecular formula C19H28ClN3O3S and a molecular weight of 413.97 g/mol. Its IUPAC name is 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
PubChem CID8693911
Molecular FormulaC19H28ClN3O3S
Molecular Weight413.97 g/mol
Exact Mass413.15
IUPAC Name1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
SMILESO=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)N1CCCCCCC1
InChIInChI=1S/C19H28ClN3O3S/c20-17-8-4-5-9-18(17)27(25,26)23-14-12-21(13-15-23)16-19(24)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-16H2
InChIKeyPYMYWKGEGHCTOM-UHFFFAOYSA-N
XLogP2.44
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
1-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 26570212
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-ium-1-yl]ethanone
CID 8693910
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
3-[4-(2,3-dichlorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylpropan-1-one
CID 78862170
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-hydroxyphenyl)acetamide
CID 34700506
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-cyclopropylacetamide
CID 32717261
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456

Frequently Asked Questions

What is the IUPAC name of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The IUPAC name of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone (CID 8693911) is 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone is O=C(CN1CCN(S(=O)(=O)c2ccccc2Cl)CC1)N1CCCCCCC1.
What is the InChIKey of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
The InChIKey is PYMYWKGEGHCTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClN3O3S/c20-17-8-4-5-9-18(17)27(25,26)23-14-12-21(13-15-23)16-19(24)22-10-6-2-1-3-7-11-22/h4-5,8-9H,1-3,6-7,10-16H2.
What are the key properties of 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone?
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone has a molecular weight of 413.97 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone is sourced from PubChem (CID 8693911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).