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

C20H32N4O3S — CID 5308059

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-15-19(16(2)23(3)22-15)28(26,27)24-13-10-18(11-14-24)20(25)21-12-9-17-7-5-4-6-8-17/h7,18H,4-6,8-14H2,1-3H3,(H,21,25)
InChIKeyGADXWBJJAUFVDI-UHFFFAOYSA-N
MW408.57 g/mol
LogP2.44
Rot. Bonds6

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide (PubChem CID 5308059) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
PubChem CID5308059
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide
SMILESCc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1
InChIInChI=1S/C20H32N4O3S/c1-15-19(16(2)23(3)22-15)28(26,27)24-13-10-18(11-14-24)20(25)21-12-9-17-7-5-4-6-8-17/h7,18H,4-6,8-14H2,1-3H3,(H,21,25)
InChIKeyGADXWBJJAUFVDI-UHFFFAOYSA-N
XLogP2.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide (CID 5308059) is N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide is Cc1nn(C)c(C)c1S(=O)(=O)N1CCC(C(=O)NCCC2=CCCCC2)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
The InChIKey is GADXWBJJAUFVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-15-19(16(2)23(3)22-15)28(26,27)24-13-10-18(11-14-24)20(25)21-12-9-17-7-5-4-6-8-17/h7,18H,4-6,8-14H2,1-3H3,(H,21,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide has a molecular weight of 408.57 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 5308059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).