N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide

C20H28N4O3S — CID 6621959

IUPACN-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-14-5-7-17(8-6-14)13-21-20(25)18-9-11-24(12-10-18)28(26,27)19-15(2)22-23(4)16(19)3/h5-8,18H,9-13H2,1-4H3,(H,21,25)
InChIKeyNWZQGLMGTCUIHJ-UHFFFAOYSA-N
MW404.54 g/mol
LogP2.06
Rot. Bonds5

About N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide

N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 6621959) has the molecular formula C20H28N4O3S and a molecular weight of 404.54 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID6621959
Molecular FormulaC20H28N4O3S
Molecular Weight404.54 g/mol
Exact Mass404.19
IUPAC NameN-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1
InChIInChI=1S/C20H28N4O3S/c1-14-5-7-17(8-6-14)13-21-20(25)18-9-11-24(12-10-18)28(26,27)19-15(2)22-23(4)16(19)3/h5-8,18H,9-13H2,1-4H3,(H,21,25)
InChIKeyNWZQGLMGTCUIHJ-UHFFFAOYSA-N
XLogP2.06
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 6621959) is N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide is Cc1ccc(CNC(=O)C2CCN(S(=O)(=O)c3c(C)nn(C)c3C)CC2)cc1.
What is the InChIKey of N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is NWZQGLMGTCUIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3S/c1-14-5-7-17(8-6-14)13-21-20(25)18-9-11-24(12-10-18)28(26,27)19-15(2)22-23(4)16(19)3/h5-8,18H,9-13H2,1-4H3,(H,21,25).
What are the key properties of N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 404.54 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methylphenyl)methyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 6621959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).