methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate

C19H26ClN3O5S — CID 30872528

IUPACmethyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C19H26ClN3O5S/c1-28-19(25)15-5-6-16(20)17(13-15)29(26,27)23-11-9-21(10-12-23)14-18(24)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeyXZMVRMKZUSOPFF-UHFFFAOYSA-N
MW443.95 g/mol
LogP1.45
Rot. Bonds5

About methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate

methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 30872528) has the molecular formula C19H26ClN3O5S and a molecular weight of 443.95 g/mol. Its IUPAC name is methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID30872528
Molecular FormulaC19H26ClN3O5S
Molecular Weight443.95 g/mol
Exact Mass443.13
IUPAC Namemethyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1
InChIInChI=1S/C19H26ClN3O5S/c1-28-19(25)15-5-6-16(20)17(13-15)29(26,27)23-11-9-21(10-12-23)14-18(24)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12,14H2,1H3
InChIKeyXZMVRMKZUSOPFF-UHFFFAOYSA-N
XLogP1.45
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 71902439
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-yl]ethanone
CID 8693911
(4-methoxycarbonylphenyl) 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 2634024
(4-methoxycarbonylphenyl) 3-(azepan-1-ylsulfonyl)-4-chlorobenzoate
CID 3920554
(4-methoxycarbonylphenyl)methyl 4-chloro-3-piperidin-1-ylsulfonylbenzoate
CID 3979318
methyl 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 779077
methyl 4-chloro-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]sulfonylbenzoate
CID 30872303
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438
methyl 4-chloro-3-[(3S)-3-hydroxypiperidin-1-yl]sulfonylbenzoate
CID 107225197
[2-(azocan-1-yl)-2-oxoethyl] 4-chloro-3-(3-methylpiperidin-1-yl)sulfonylbenzoate
CID 55401048

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate (CID 30872528) is methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(CC(=O)N3CCCCC3)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is XZMVRMKZUSOPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN3O5S/c1-28-19(25)15-5-6-16(20)17(13-15)29(26,27)23-11-9-21(10-12-23)14-18(24)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12,14H2,1H3.
What are the key properties of methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate?
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 443.95 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 30872528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).