methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

C20H29N3O5S — CID 55436625

IUPACmethyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-28-20(25)17-8-4-5-9-18(17)29(26,27)23-14-12-21(13-15-23)16-19(24)22-10-6-2-3-7-11-22/h4-5,8-9H,2-3,6-7,10-16H2,1H3
InChIKeyGDAZMEMGANXFHE-UHFFFAOYSA-N
MW423.54 g/mol
LogP1.18
Rot. Bonds5

About methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate

methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (PubChem CID 55436625) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
PubChem CID55436625
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Namemethyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1
InChIInChI=1S/C20H29N3O5S/c1-28-20(25)17-8-4-5-9-18(17)29(26,27)23-14-12-21(13-15-23)16-19(24)22-10-6-2-3-7-11-22/h4-5,8-9H,2-3,6-7,10-16H2,1H3
InChIKeyGDAZMEMGANXFHE-UHFFFAOYSA-N
XLogP1.18
TPSA87.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

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
1-(azocan-1-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8693911
methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
methyl 2-(4-methylpiperazin-1-yl)sulfonylbenzoate
CID 47104022
methyl 2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55366799
dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 71902439
methyl 2-[[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,4-diazepan-1-yl]sulfonyl]benzoate
CID 3720781
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
1-(azepan-1-yl)-2-[4-(8-methylquinolin-5-yl)sulfonylpiperazin-1-yl]ethanone
CID 55560037
2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 39626456
2-[4-[5-(benzenesulfonyl)-2-methylphenyl]sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 57430490

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate (CID 55436625) is methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCN(CC(=O)N2CCCCCC2)CC1.
What is the InChIKey of methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
The InChIKey is GDAZMEMGANXFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-28-20(25)17-8-4-5-9-18(17)29(26,27)23-14-12-21(13-15-23)16-19(24)22-10-6-2-3-7-11-22/h4-5,8-9H,2-3,6-7,10-16H2,1H3.
What are the key properties of methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate?
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate has a molecular weight of 423.54 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55436625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).