N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

C21H30N4O3S — CID 5308465

IUPACN-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-7-9-18(10-8-15)11-12-22-21(26)19-6-5-13-25(14-19)29(27,28)20-16(2)23-24(4)17(20)3/h7-10,19H,5-6,11-14H2,1-4H3,(H,22,26)
InChIKeyRGPVKMIRJNGWTQ-UHFFFAOYSA-N
MW418.56 g/mol
LogP2.10
Rot. Bonds6

About N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide

N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (PubChem CID 5308465) has the molecular formula C21H30N4O3S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
PubChem CID5308465
Molecular FormulaC21H30N4O3S
Molecular Weight418.56 g/mol
Exact Mass418.20
IUPAC NameN-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1
InChIInChI=1S/C21H30N4O3S/c1-15-7-9-18(10-8-15)11-12-22-21(26)19-6-5-13-25(14-19)29(27,28)20-16(2)23-24(4)17(20)3/h7-10,19H,5-6,11-14H2,1-4H3,(H,22,26)
InChIKeyRGPVKMIRJNGWTQ-UHFFFAOYSA-N
XLogP2.10
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide (CID 5308465) is N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is Cc1ccc(CCNC(=O)C2CCCN(S(=O)(=O)c3c(C)nn(C)c3C)C2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
The InChIKey is RGPVKMIRJNGWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3S/c1-15-7-9-18(10-8-15)11-12-22-21(26)19-6-5-13-25(14-19)29(27,28)20-16(2)23-24(4)17(20)3/h7-10,19H,5-6,11-14H2,1-4H3,(H,22,26).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide?
N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide has a molecular weight of 418.56 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5308465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).