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

C17H31N3O3S — CID 113137538

IUPACN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCN1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O3S/c1-18-12-14-19(15-13-18)17(21)9-11-20(24(2,22)23)10-8-16-6-4-3-5-7-16/h6H,3-5,7-15H2,1-2H3
InChIKeyMYTCTQXOUBHSQY-UHFFFAOYSA-N
MW357.52 g/mol
LogP1.30
Rot. Bonds7

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

N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (PubChem CID 113137538) has the molecular formula C17H31N3O3S and a molecular weight of 357.52 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
PubChem CID113137538
Molecular FormulaC17H31N3O3S
Molecular Weight357.52 g/mol
Exact Mass357.21
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide
SMILESCN1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1
InChIInChI=1S/C17H31N3O3S/c1-18-12-14-19(15-13-18)17(21)9-11-20(24(2,22)23)10-8-16-6-4-3-5-7-16/h6H,3-5,7-15H2,1-2H3
InChIKeyMYTCTQXOUBHSQY-UHFFFAOYSA-N
XLogP1.30
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.52
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(cyclohexen-1-yl)ethylamino]-2-oxoethyl]-1,2-dimethyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46276018
N-[2-(cyclohexen-1-yl)ethyl]-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 27128512
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-(methanesulfonamido)piperidin-1-yl]acetamide
CID 40099392
N-[2-(cyclohexen-1-yl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylpropanamide
CID 110343152
N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-piperidin-1-ylpropyl)acetamide
CID 113116710
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113116721
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113116722
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113116723
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-[2-(cyclohexen-1-yl)ethyl]acetamide
CID 113116724
3-[butyl(methylsulfonyl)amino]-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 113136647
N-butyl-3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]propanamide
CID 113137524
N-[2-(cyclohexen-1-yl)ethyl]-N-(3-oxo-3-pyrrolidin-1-ylpropyl)methanesulfonamide
CID 113137527

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide (CID 113137538) is N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is CN1CCN(C(=O)CCN(CCC2=CCCCC2)S(C)(=O)=O)CC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
The InChIKey is MYTCTQXOUBHSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3S/c1-18-12-14-19(15-13-18)17(21)9-11-20(24(2,22)23)10-8-16-6-4-3-5-7-16/h6H,3-5,7-15H2,1-2H3.
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide?
N-[2-(cyclohexen-1-yl)ethyl]-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide has a molecular weight of 357.52 g/mol, XLogP of 1.30, 7 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-methylpiperazin-1-yl)-3-oxopropyl]methanesulfonamide is sourced from PubChem (CID 113137538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).