methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

C23H25N5O5S — CID 55857553

IUPACmethyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O5S/c1-33-22(30)19-9-5-6-10-20(19)34(31,32)28-13-11-18(12-14-28)21(29)25-23-24-16-27(26-23)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,25,26,29)
InChIKeyPXGOVHBBEHFQHH-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.15
Rot. Bonds7

About methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate

methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (PubChem CID 55857553) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
PubChem CID55857553
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Namemethyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccccc3)n2)CC1
InChIInChI=1S/C23H25N5O5S/c1-33-22(30)19-9-5-6-10-20(19)34(31,32)28-13-11-18(12-14-28)21(29)25-23-24-16-27(26-23)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,25,26,29)
InChIKeyPXGOVHBBEHFQHH-UHFFFAOYSA-N
XLogP2.15
TPSA123.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate with MolForge

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Related Compounds

N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 55857681
methyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7961507
methyl 2-[4-[(2-fluorophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 8780417
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17022867
methyl 2-[4-(propylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 42990230
methyl 2-(4-phenylmethoxypiperidin-1-yl)sulfonylbenzoate
CID 51278510
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17022797
methyl 2-[4-[(2-tert-butyl-5-methylpyrazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55727273
methyl 2-[4-(hexylcarbamoyl)piperidin-1-yl]sulfonylbenzoate
CID 43007840
2-oxopropyl 1-(2-methoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 7483565
methyl 2-[4-[(3-nitrophenyl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 39753193
N-(1-benzyl-1,2,4-triazol-3-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 55857162

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The IUPAC name of methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate (CID 55857553) is methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate.
What is the SMILES notation for methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The canonical SMILES for methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is COC(=O)c1ccccc1S(=O)(=O)N1CCC(C(=O)Nc2ncn(Cc3ccccc3)n2)CC1.
What is the InChIKey of methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
The InChIKey is PXGOVHBBEHFQHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c1-33-22(30)19-9-5-6-10-20(19)34(31,32)28-13-11-18(12-14-28)21(29)25-23-24-16-27(26-23)15-17-7-3-2-4-8-17/h2-10,16,18H,11-15H2,1H3,(H,25,26,29).
What are the key properties of methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate?
methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate has a molecular weight of 483.55 g/mol, XLogP of 2.15, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 55857553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).