N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide

C13H22N2O3S — CID 71785466

IUPACN-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C13H22N2O3S/c1-19(17,18)15-9-12(10-15)13(16)14-8-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10H2,1H3,(H,14,16)
InChIKeyGOUDEPQPAPPFBR-UHFFFAOYSA-N
MW286.40 g/mol
LogP0.88
Rot. Bonds5

About N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide (PubChem CID 71785466) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
PubChem CID71785466
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide
SMILESCS(=O)(=O)N1CC(C(=O)NCCC2=CCCCC2)C1
InChIInChI=1S/C13H22N2O3S/c1-19(17,18)15-9-12(10-15)13(16)14-8-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10H2,1H3,(H,14,16)
InChIKeyGOUDEPQPAPPFBR-UHFFFAOYSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-acetyl-N-(2-(cyclohex-1-en-1-yl)ethyl)azetidine-3-carboxamide
CID 71785189
N-(2-(cyclohex-1-en-1-yl)ethyl)-1-(cyclopropylsulfonyl)azetidine-3-carboxamide
CID 71785564
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 2974807
(3R)-N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 758007
(3S)-N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 7319795
N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464358
N-[2-(cyclohexen-1-yl)ethyl]azetidine-3-carboxamide
CID 65962776
4,4-Dimethyl-1,1-dioxo-2-[2-(1,2,3,6-tetrahydropyridin-4-yl)ethyl]thiazetidin-3-one
CID 107489831
N-[2-(cyclohexen-1-yl)ethyl]-3-(dimethylsulfamoyl)propanamide
CID 110343270
N-[2-(cyclohexen-1-yl)ethyl]-3-(1,1-dioxothiazinan-2-yl)propanamide
CID 110687823
N-[2-(cyclohexen-1-yl)ethyl]-N-[2-(methanesulfonamido)ethyl]acetamide
CID 113053095
N-[2-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]ethyl]acetamide
CID 113065881

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide (CID 71785466) is N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide is CS(=O)(=O)N1CC(C(=O)NCCC2=CCCCC2)C1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
The InChIKey is GOUDEPQPAPPFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-19(17,18)15-9-12(10-15)13(16)14-8-7-11-5-3-2-4-6-11/h5,12H,2-4,6-10H2,1H3,(H,14,16).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylazetidine-3-carboxamide is sourced from PubChem (CID 71785466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).