N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide

C18H33N3O3S — CID 113137539

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H33N3O3S/c1-3-19-13-15-20(16-14-19)18(22)10-12-21(25(2,23)24)11-9-17-7-5-4-6-8-17/h7H,3-6,8-16H2,1-2H3
InChIKeyXRIFVORMFJDLLH-UHFFFAOYSA-N
MW371.55 g/mol
LogP1.69
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide

N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113137539) has the molecular formula C18H33N3O3S and a molecular weight of 371.55 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113137539
Molecular FormulaC18H33N3O3S
Molecular Weight371.55 g/mol
Exact Mass371.22
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C18H33N3O3S/c1-3-19-13-15-20(16-14-19)18(22)10-12-21(25(2,23)24)11-9-17-7-5-4-6-8-17/h7H,3-6,8-16H2,1-2H3
InChIKeyXRIFVORMFJDLLH-UHFFFAOYSA-N
XLogP1.69
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.55
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (CID 113137539) is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is CCN1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is XRIFVORMFJDLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3S/c1-3-19-13-15-20(16-14-19)18(22)10-12-21(25(2,23)24)11-9-17-7-5-4-6-8-17/h7H,3-6,8-16H2,1-2H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 371.55 g/mol, XLogP of 1.69, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113137539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).