(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

C23H25N3O4S — CID 27294254

IUPAC(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cnn(-c4ccccc4)c3)cc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-18-11-13-25(14-12-18)31(28,29)22-9-7-20(8-10-22)23(27)30-17-19-15-24-26(16-19)21-5-3-2-4-6-21/h2-10,15-16,18H,11-14,17H2,1H3
InChIKeyQYGBVVMAHWRUOT-UHFFFAOYSA-N
MW439.54 g/mol
LogP3.65
Rot. Bonds6

About (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate

(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (PubChem CID 27294254) has the molecular formula C23H25N3O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Name(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
PubChem CID27294254
Molecular FormulaC23H25N3O4S
Molecular Weight439.54 g/mol
Exact Mass439.16
IUPAC Name(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
SMILESCC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cnn(-c4ccccc4)c3)cc2)CC1
InChIInChI=1S/C23H25N3O4S/c1-18-11-13-25(14-12-18)31(28,29)22-9-7-20(8-10-22)23(27)30-17-19-15-24-26(16-19)21-5-3-2-4-6-21/h2-10,15-16,18H,11-14,17H2,1H3
InChIKeyQYGBVVMAHWRUOT-UHFFFAOYSA-N
XLogP3.65
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 ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluorophenyl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7557858
[2-oxo-2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl] 2-(1-phenylpyrazol-4-yl)acetate
CID 32933023
1-(4-methylphenyl)sulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 17482582
[2-(N-ethylanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 55320780
2-(2-fluorophenoxy)ethyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830613
[2-(2-bromoanilino)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 30522169
1-(4-cyanophenyl)sulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 42044278
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 7830653
1-(benzenesulfonyl)-4-methylpiperidine
CID 761422
[2-(2-methyl-2,3-dihydroindol-1-yl)-2-oxoethyl] 4-(4-methylpiperidin-1-yl)sulfonylbenzoate
CID 42979614
(4-pyrazol-1-ylphenyl)methyl 4-(2-methylpiperidin-1-yl)sulfonylbenzoate
CID 75675470
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 4-piperidin-1-ylsulfonylbenzoate
CID 7377104

Frequently Asked Questions

What is the IUPAC name of (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The IUPAC name of (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate (CID 27294254) is (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate.
What is the SMILES notation for (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The canonical SMILES for (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is CC1CCN(S(=O)(=O)c2ccc(C(=O)OCc3cnn(-c4ccccc4)c3)cc2)CC1.
What is the InChIKey of (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
The InChIKey is QYGBVVMAHWRUOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S/c1-18-11-13-25(14-12-18)31(28,29)22-9-7-20(8-10-22)23(27)30-17-19-15-24-26(16-19)21-5-3-2-4-6-21/h2-10,15-16,18H,11-14,17H2,1H3.
What are the key properties of (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate?
(1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate has a molecular weight of 439.54 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylpyrazol-4-yl)methyl 4-(4-methylpiperidin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 27294254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).