methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate

C19H27N3O5S — CID 35398766

IUPACmethyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1
InChIInChI=1S/C19H27N3O5S/c1-27-18(23)15-6-5-9-17(14-15)28(25,26)22-12-10-21(11-13-22)19(24)20-16-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,20,24)
InChIKeyGQIQYWAIEPKFJM-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.82
Rot. Bonds4

About methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate

methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 35398766) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID35398766
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Namemethyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1
InChIInChI=1S/C19H27N3O5S/c1-27-18(23)15-6-5-9-17(14-15)28(25,26)22-12-10-21(11-13-22)19(24)20-16-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,20,24)
InChIKeyGQIQYWAIEPKFJM-UHFFFAOYSA-N
XLogP1.82
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclohexyl-4-(3-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 35398779
[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981429
N-cyclopentyl-4-(3,4-dichlorophenyl)sulfonylpiperazine-1-carboxamide
CID 27534567
methyl 3-[4-(dimethylamino)piperidin-1-yl]sulfonylbenzoate
CID 47034018
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-(4-acetylpiperazin-1-yl)sulfonylbenzoate
CID 7536778
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 3-piperidin-1-ylsulfonylbenzoate
CID 7981435
methyl 3-piperazin-1-ylsulfonylbenzoate
CID 39384372
methyl 3-[4-(aminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119963710
N-cyclopentyl-4-(2-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 110811227
[2-(cyclopropylamino)-2-oxoethyl] 3-piperidin-1-ylsulfonylbenzoate
CID 2511239
ethyl 4-[3-(cyclopropylcarbamoyl)phenyl]sulfonylpiperazine-1-carboxylate
CID 109062305
methyl 3-(3-aminoazetidin-1-yl)sulfonylbenzoate
CID 65245121

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate (CID 35398766) is methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate is COC(=O)c1cccc(S(=O)(=O)N2CCN(C(=O)NC3CCCCC3)CC2)c1.
What is the InChIKey of methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is GQIQYWAIEPKFJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-27-18(23)15-6-5-9-17(14-15)28(25,26)22-12-10-21(11-13-22)19(24)20-16-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10-13H2,1H3,(H,20,24).
What are the key properties of methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 409.51 g/mol, XLogP of 1.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(cyclohexylcarbamoyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 35398766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).