N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

C23H34N2O2S — CID 91380224

IUPACN-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(CC=CC#CC(C)(C)C)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H34N2O2S/c1-19-18-25(15-9-7-8-13-22(2,3)4)16-14-23(19,5)20-11-10-12-21(17-20)24-28(6,26)27/h7,9-12,17,19,24H,14-16,18H2,1-6H3/t19-,23-/m0/s1
InChIKeyGHMAXIOOJJMZMK-CVDCTZTESA-N
MW402.60 g/mol
LogP4.26
Rot. Bonds5

About N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide

N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (PubChem CID 91380224) has the molecular formula C23H34N2O2S and a molecular weight of 402.60 g/mol. Its IUPAC name is N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
PubChem CID91380224
Molecular FormulaC23H34N2O2S
Molecular Weight402.60 g/mol
Exact Mass402.23
IUPAC NameN-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
SMILESC[C@H]1CN(CC=CC#CC(C)(C)C)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1
InChIInChI=1S/C23H34N2O2S/c1-19-18-25(15-9-7-8-13-22(2,3)4)16-14-23(19,5)20-11-10-12-21(17-20)24-28(6,26)27/h7,9-12,17,19,24H,14-16,18H2,1-6H3/t19-,23-/m0/s1
InChIKeyGHMAXIOOJJMZMK-CVDCTZTESA-N
XLogP4.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.60
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[3-[(3R,4S)-1-[(E)-3-cyclohexylprop-2-enyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355939
N-[3-[3,4-dimethyl-1-(2-phenylethyl)piperidin-4-yl]phenyl]methanesulfonamide
CID 23000924
N-[3-[(3R,4S)-1-(5-cyanopentyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355990
N-[3-[1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 23000941
N-[3-[(3R,4S)-1-[2-(1,3-dioxan-2-yl)ethyl]-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide
CID 21355976
N-[3-[3,4-dimethyl-1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-4-yl]phenyl]methanesulfonamide
CID 23001028
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]heptane-1-sulfonamide
CID 21355969
2,2,2-trifluoro-N-[3-(1-hexyl-3,4-dimethylpiperidin-4-yl)phenyl]ethanesulfonamide
CID 23001078
3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]-N-methylaniline
CID 21356011
N-[3-[(3R,4S)-1-hexyl-3,4-dimethylpiperidin-4-yl]phenyl]isoquinoline-5-sulfonamide
CID 21355997
N-[3-(6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59113232
N-[3-(3,6-diethyl-3-azabicyclo[3.1.0]hexan-6-yl)phenyl]methanesulfonamide
CID 59878281

Frequently Asked Questions

What is the IUPAC name of N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide (CID 91380224) is N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is C[C@H]1CN(CC=CC#CC(C)(C)C)CC[C@]1(C)c1cccc(NS(C)(=O)=O)c1.
What is the InChIKey of N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
The InChIKey is GHMAXIOOJJMZMK-CVDCTZTESA-N. The full InChI is InChI=1S/C23H34N2O2S/c1-19-18-25(15-9-7-8-13-22(2,3)4)16-14-23(19,5)20-11-10-12-21(17-20)24-28(6,26)27/h7,9-12,17,19,24H,14-16,18H2,1-6H3/t19-,23-/m0/s1.
What are the key properties of N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide?
N-[3-[(3R,4S)-1-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide has a molecular weight of 402.60 g/mol, XLogP of 4.26, 5 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-(6,6-dimethylhept-2-en-4-ynyl)-3,4-dimethylpiperidin-4-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 91380224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).