methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

C22H30N4O5S — CID 55727273

IUPACmethyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)nn2C(C)(C)C)CC1
InChIInChI=1S/C22H30N4O5S/c1-15-14-19(26(24-15)22(2,3)4)23-20(27)16-10-12-25(13-11-16)32(29,30)18-9-7-6-8-17(18)21(28)31-5/h6-9,14,16H,10-13H2,1-5H3,(H,23,27)
InChIKeyBTSKBAZYELBNOP-UHFFFAOYSA-N
MW462.57 g/mol
LogP2.77
Rot. Bonds5

About methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55727273) has the molecular formula C22H30N4O5S and a molecular weight of 462.57 g/mol. Its IUPAC name is methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55727273
Molecular FormulaC22H30N4O5S
Molecular Weight462.57 g/mol
Exact Mass462.19
IUPAC Namemethyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)nn2C(C)(C)C)CC1
InChIInChI=1S/C22H30N4O5S/c1-15-14-19(26(24-15)22(2,3)4)23-20(27)16-10-12-25(13-11-16)32(29,30)18-9-7-6-8-17(18)21(28)31-5/h6-9,14,16H,10-13H2,1-5H3,(H,23,27)
InChIKeyBTSKBAZYELBNOP-UHFFFAOYSA-N
XLogP2.77
TPSA110.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55796204
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-3-carboxamide
CID 55796302
methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55857553
N-(2-tert-butyl-5-methylpyrazol-3-yl)oxane-4-carboxamide
CID 71940687
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-(3,5-dimethoxybenzoyl)piperidine-4-carboxamide
CID 55796103
1-(2,5-difluorophenyl)sulfonyl-N-(2,5-dimethylpyrazol-3-yl)piperidine-4-carboxamide
CID 55601726
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 55727273) is methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2cc(C)nn2C(C)(C)C)CC1.
What is the InChIKey of methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is BTSKBAZYELBNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O5S/c1-15-14-19(26(24-15)22(2,3)4)23-20(27)16-10-12-25(13-11-16)32(29,30)18-9-7-6-8-17(18)21(28)31-5/h6-9,14,16H,10-13H2,1-5H3,(H,23,27).
What are the key properties of methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 462.57 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55727273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).