(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

C23H25N3O4S — CID 75675470

IUPAC(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-18-5-2-3-16-26(18)31(28,29)22-12-8-20(9-13-22)23(27)30-17-19-6-10-21(11-7-19)25-15-4-14-24-25/h4,6-15,18H,2-3,5,16-17H2,1H3
InChIKeyQLVHUWNECMMLFA-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.79
Rot. Bonds6

About (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate

(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 75675470) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID75675470
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1
InChIInChI=1S/C23H25N3O4S/c1-18-5-2-3-16-26(18)31(28,29)22-12-8-20(9-13-22)23(27)30-17-19-6-10-21(11-7-19)25-15-4-14-24-25/h4,6-15,18H,2-3,5,16-17H2,1H3
InChIKeyQLVHUWNECMMLFA-UHFFFAOYSA-N
XLogP3.79
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2-fluorophenyl)methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881717
(5-methyl-1,2-oxazol-3-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 9061168
methyl 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 787656
[2-(dimethylamino)-2-oxoethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881585
[2-oxo-2-(propan-2-ylamino)ethyl] 4-[(2R)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 7881608
(1-cyanoindolizin-2-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 55492197
(4-pyrazol-1-ylphenyl)methyl 3-(4-piperidin-1-ylsulfonylphenyl)propanoate
CID 55396668
[2-(cyclopentylamino)-2-oxoethyl] 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 46793806
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 42902935
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoate
CID 51660186
(4-pyrazol-1-ylphenyl)methyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 46514071
methyl 4-[[[4-[(2S)-2-methylpiperidin-1-yl]sulfonylbenzoyl]amino]methyl]benzoate
CID 40881781

Frequently Asked Questions

What is the IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate (CID 75675470) is (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCCCN1S(=O)(=O)c1ccc(C(=O)OCc2ccc(-n3cccn3)cc2)cc1.
What is the InChIKey of (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is QLVHUWNECMMLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-18-5-2-3-16-26(18)31(28,29)22-12-8-20(9-13-22)23(27)30-17-19-6-10-21(11-7-19)25-15-4-14-24-25/h4,6-15,18H,2-3,5,16-17H2,1H3.
What are the key properties of (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate?
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 439.54 g/mol, XLogP of 3.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 75675470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).