N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

C23H36N2O2S — CID 21355939

IUPACN-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(C/C=C/C2CCCCC2)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H36N2O2S/c1-19-18-25(15-8-11-20-9-5-4-6-10-20)16-14-23(19,2)21-12-7-13-22(17-21)24-28(3,26)27/h7-8,11-13,17,19-20,24H,4-6,9-10,14-16,18H2,1-3H3/b11-8+/t19-,23-/m0/s1
InChIKeyCTPARJNGWFERFI-MBQYDLODSA-N
MW404.62 g/mol
LogP4.79
Rot. Bonds6

About N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (PubChem CID 21355939) has the molecular formula C23H36N2O2S and a molecular weight of 404.62 g/mol. Its IUPAC name is N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
PubChem CID21355939
Molecular FormulaC23H36N2O2S
Molecular Weight404.62 g/mol
Exact Mass404.25
IUPAC NameN-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(C/C=C/C2CCCCC2)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H36N2O2S/c1-19-18-25(15-8-11-20-9-5-4-6-10-20)16-14-23(19,2)21-12-7-13-22(17-21)24-28(3,26)27/h7-8,11-13,17,19-20,24H,4-6,9-10,14-16,18H2,1-3H3/b11-8+/t19-,23-/m0/s1
InChIKeyCTPARJNGWFERFI-MBQYDLODSA-N
XLogP4.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.62
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (CID 21355939) is N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is C[C@H]1CN(C/C=C/C2CCCCC2)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is CTPARJNGWFERFI-MBQYDLODSA-N. The full InChI is InChI=1S/C23H36N2O2S/c1-19-18-25(15-8-11-20-9-5-4-6-10-20)16-14-23(19,2)21-12-7-13-22(17-21)24-28(3,26)27/h7-8,11-13,17,19-20,24H,4-6,9-10,14-16,18H2,1-3H3/b11-8+/t19-,23-/m0/s1.
What are the key properties of N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 404.62 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 21355939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).