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

C22H32N2O5S — CID 1088328

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1OC
InChIInChI=1S/C22H32N2O5S/c1-28-20-9-8-19(16-21(20)29-2)30(26,27)24-14-11-18(12-15-24)22(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16,18H,3-5,7,10-15H2,1-2H3,(H,23,25)
InChIKeyLPJASLHVBKKBCM-UHFFFAOYSA-N
MW436.57 g/mol
LogP3.11
Rot. Bonds8

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

N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 1088328) has the molecular formula C22H32N2O5S and a molecular weight of 436.57 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID1088328
Molecular FormulaC22H32N2O5S
Molecular Weight436.57 g/mol
Exact Mass436.20
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide
SMILESCOc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1OC
InChIInChI=1S/C22H32N2O5S/c1-28-20-9-8-19(16-21(20)29-2)30(26,27)24-14-11-18(12-15-24)22(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16,18H,3-5,7,10-15H2,1-2H3,(H,23,25)
InChIKeyLPJASLHVBKKBCM-UHFFFAOYSA-N
XLogP3.11
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 53.11
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-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide (CID 1088328) is N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is COc1ccc(S(=O)(=O)N2CCC(C(=O)NCCC3=CCCCC3)CC2)cc1OC.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is LPJASLHVBKKBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5S/c1-28-20-9-8-19(16-21(20)29-2)30(26,27)24-14-11-18(12-15-24)22(25)23-13-10-17-6-4-3-5-7-17/h6,8-9,16,18H,3-5,7,10-15H2,1-2H3,(H,23,25).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 436.57 g/mol, XLogP of 3.11, 8 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-(3,4-dimethoxyphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 1088328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).