methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate

C20H27N3O4S — CID 46967029

IUPACmethyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate
SMILESCCn1cc(S(=O)(=O)N2CCC(CCc3ccc(C(=O)OC)cc3)CC2)cn1
InChIInChI=1S/C20H27N3O4S/c1-3-22-15-19(14-21-22)28(25,26)23-12-10-17(11-13-23)5-4-16-6-8-18(9-7-16)20(24)27-2/h6-9,14-15,17H,3-5,10-13H2,1-2H3
InChIKeyQXUSCAVFEFTZNM-UHFFFAOYSA-N
MW405.52 g/mol
LogP2.72
Rot. Bonds7

About methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate

methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate (PubChem CID 46967029) has the molecular formula C20H27N3O4S and a molecular weight of 405.52 g/mol. Its IUPAC name is methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate
PubChem CID46967029
Molecular FormulaC20H27N3O4S
Molecular Weight405.52 g/mol
Exact Mass405.17
IUPAC Namemethyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate
SMILESCCn1cc(S(=O)(=O)N2CCC(CCc3ccc(C(=O)OC)cc3)CC2)cn1
InChIInChI=1S/C20H27N3O4S/c1-3-22-15-19(14-21-22)28(25,26)23-12-10-17(11-13-23)5-4-16-6-8-18(9-7-16)20(24)27-2/h6-9,14-15,17H,3-5,10-13H2,1-2H3
InChIKeyQXUSCAVFEFTZNM-UHFFFAOYSA-N
XLogP2.72
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-(2-cyclohexylethyl)benzoate
CID 134304144
1-(1-ethylpyrazol-4-yl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 17060302
N-[[1-[1-(2,2,2-trifluoroethyl)pyrazol-4-yl]sulfonylpiperidin-4-yl]methyl]ethanamine;hydrochloride
CID 120712002
1-ethyl-4-[3-[2-(2-methoxyphenoxy)ethyl]pyrrolidin-1-yl]sulfonylpyrazole
CID 91919967
N-(cyclopropylmethyl)-3-[4-(1-ethylpyrazol-4-yl)sulfonyl-3,5-dihydro-2H-1,4-benzoxazepin-7-yl]propanamide
CID 91910078
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987530
methyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate
CID 119974740
N-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]-2-(1-prop-2-enoylazetidin-3-yl)acetamide
CID 166421509
methyl 4-[4-(4-ethylphenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078599
methyl 4-[4-(imidazol-1-ylmethyl)piperidin-1-yl]sulfonylbenzoate
CID 90493933
2-[4-(4-methylpiperidin-1-yl)sulfonylpyrazol-1-yl]acetic acid
CID 43510969
4-(4-propylpiperidin-1-yl)sulfonylbenzoic acid
CID 62206118

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate (CID 46967029) is methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate is CCn1cc(S(=O)(=O)N2CCC(CCc3ccc(C(=O)OC)cc3)CC2)cn1.
What is the InChIKey of methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate?
The InChIKey is QXUSCAVFEFTZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4S/c1-3-22-15-19(14-21-22)28(25,26)23-12-10-17(11-13-23)5-4-16-6-8-18(9-7-16)20(24)27-2/h6-9,14-15,17H,3-5,10-13H2,1-2H3.
What are the key properties of methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate?
methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate has a molecular weight of 405.52 g/mol, XLogP of 2.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[1-(1-ethylpyrazol-4-yl)sulfonylpiperidin-4-yl]ethyl]benzoate is sourced from PubChem (CID 46967029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).