2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine

C28H45N3O2S — CID 42724121

IUPAC2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
SMILESCCN(CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C28H45N3O2S/c1-7-29(21-22-8-9-24-20-26(22)28(24,5)6)14-15-30-16-18-31(19-17-30)34(32,33)25-12-10-23(11-13-25)27(2,3)4/h8,10-13,24,26H,7,9,14-21H2,1-6H3
InChIKeyDMMDWNXNBGDZQU-UHFFFAOYSA-N
MW487.75 g/mol
LogP4.60
Rot. Bonds8

About 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine

2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine (PubChem CID 42724121) has the molecular formula C28H45N3O2S and a molecular weight of 487.75 g/mol. Its IUPAC name is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine.

Molecular Properties

Compound Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
PubChem CID42724121
Molecular FormulaC28H45N3O2S
Molecular Weight487.75 g/mol
Exact Mass487.32
IUPAC Name2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
SMILESCCN(CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C28H45N3O2S/c1-7-29(21-22-8-9-24-20-26(22)28(24,5)6)14-15-30-16-18-31(19-17-30)34(32,33)25-12-10-23(11-13-25)27(2,3)4/h8,10-13,24,26H,7,9,14-21H2,1-6H3
InChIKeyDMMDWNXNBGDZQU-UHFFFAOYSA-N
XLogP4.60
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.75
LogP ≤ 54.60
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

2-[4-(4-chloro-3-nitrophenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine
CID 42724122
N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2,2-dimethylpropanamide
CID 42724711
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725436
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-4-fluoro-N-[2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]ethyl]benzamide
CID 42723991
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-methyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]propanamide
CID 42724052
3-(3-chlorophenyl)-1-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-1-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]urea
CID 42708554
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-[2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]ethyl]-3,3-dimethylbutanamide
CID 42708078
3-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propanenitrile
CID 4122071
1-(4-tert-butylphenyl)sulfonyl-4-(3-methoxypropyl)piperazine
CID 113073446
1-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]propan-2-one
CID 110665639
tert-butyl 4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-(3-phenylpropanoyl)amino]ethyl]piperazine-1-carboxylate
CID 42706341
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-3-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methoxy]propan-2-ol
CID 32866284

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
The IUPAC name of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine (CID 42724121) is 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine.
What is the SMILES notation for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
The canonical SMILES for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine is CCN(CCN1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1)CC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
The InChIKey is DMMDWNXNBGDZQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H45N3O2S/c1-7-29(21-22-8-9-24-20-26(22)28(24,5)6)14-15-30-16-18-31(19-17-30)34(32,33)25-12-10-23(11-13-25)27(2,3)4/h8,10-13,24,26H,7,9,14-21H2,1-6H3.
What are the key properties of 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine?
2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine has a molecular weight of 487.75 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-tert-butylphenyl)sulfonylpiperazin-1-yl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-ethylethanamine is sourced from PubChem (CID 42724121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).