3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide

C17H32N2O3S — CID 113137568

IUPAC3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN(CCC1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C17H32N2O3S/c1-15(2)9-12-18-17(20)11-14-19(23(3,21)22)13-10-16-7-5-4-6-8-16/h7,15H,4-6,8-14H2,1-3H3,(H,18,20)
InChIKeyWALVJGHFICYZHX-UHFFFAOYSA-N
MW344.52 g/mol
LogP2.69
Rot. Bonds10

About 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide

3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide (PubChem CID 113137568) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
PubChem CID113137568
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide
SMILESCC(C)CCNC(=O)CCN(CCC1=CCCCC1)S(C)(=O)=O
InChIInChI=1S/C17H32N2O3S/c1-15(2)9-12-18-17(20)11-14-19(23(3,21)22)13-10-16-7-5-4-6-8-16/h7,15H,4-6,8-14H2,1-3H3,(H,18,20)
InChIKeyWALVJGHFICYZHX-UHFFFAOYSA-N
XLogP2.69
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 52.69
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

N-[2-(1-cyclohexen-1-yl)ethyl]-1-(methylsulfonyl)-4-piperidinecarboxamide
CID 774762
N-[2-(cyclohexen-1-yl)ethyl]-1-ethylsulfonylpiperidine-4-carboxamide
CID 3237015
N-[2-(cyclohexen-1-yl)ethyl]-1-(diethylsulfamoyl)piperidine-3-carboxamide
CID 15992752
N-(2-(cyclohex-1-en-1-yl)ethyl)-1-(methylsulfonyl)azetidine-3-carboxamide
CID 71785466
N-[2-(cyclohexen-1-yl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 2974807
N-[2-(cyclohex-1-en-1-yl)ethyl]-4-(methanesulfonamidomethyl)cyclohexane-1-carboxamide
CID 45503945
N-[3-oxo-3-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)propyl]methanesulfonamide
CID 67472821
(E)-2,3-dimethyl-N-(2-methylpropyl)hept-2-enamide;ethane;4-ethyl-1-methylsulfonylpiperidine;prop-1-ene
CID 143813654
(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-(cyclohex-1-en-1-yl)ethyl]-1-(ethylsulfonyl)piperidine-3-carboxamide
CID 17018099
N-[2-(cyclohexen-1-yl)ethyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 30464358

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide (CID 113137568) is 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide is CC(C)CCNC(=O)CCN(CCC1=CCCCC1)S(C)(=O)=O.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
The InChIKey is WALVJGHFICYZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-15(2)9-12-18-17(20)11-14-19(23(3,21)22)13-10-16-7-5-4-6-8-16/h7,15H,4-6,8-14H2,1-3H3,(H,18,20).
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide?
3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide has a molecular weight of 344.52 g/mol, XLogP of 2.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl-methylsulfonylamino]-N-(3-methylbutyl)propanamide is sourced from PubChem (CID 113137568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).