N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide

C25H37N3O3S — CID 42725436

IUPACN-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
SMILESCCC(=O)N(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C25H37N3O3S/c1-4-24(29)27(19-20-10-11-21-18-23(20)25(21,2)3)15-12-26-13-16-28(17-14-26)32(30,31)22-8-6-5-7-9-22/h5-10,21,23H,4,11-19H2,1-3H3
InChIKeyLIRMUZFHEBPACS-UHFFFAOYSA-N
MW459.66 g/mol
LogP3.22
Rot. Bonds8

About N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide

N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide (PubChem CID 42725436) has the molecular formula C25H37N3O3S and a molecular weight of 459.66 g/mol. Its IUPAC name is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide.

Molecular Properties

Compound NameN-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
PubChem CID42725436
Molecular FormulaC25H37N3O3S
Molecular Weight459.66 g/mol
Exact Mass459.26
IUPAC NameN-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
SMILESCCC(=O)N(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)CC1=CCC2CC1C2(C)C
InChIInChI=1S/C25H37N3O3S/c1-4-24(29)27(19-20-10-11-21-18-23(20)25(21,2)3)15-12-26-13-16-28(17-14-26)32(30,31)22-8-6-5-7-9-22/h5-10,21,23H,4,11-19H2,1-3H3
InChIKeyLIRMUZFHEBPACS-UHFFFAOYSA-N
XLogP3.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.66
LogP ≤ 53.22
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-[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-(4-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide
CID 42725429
N-[2-(4-butanoylpiperazin-1-yl)ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 42723995
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
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
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
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
N-[2-[4-(3-bromobenzoyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 42724017
(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
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
N-[2-[4-[3,5-bis(trifluoromethyl)benzoyl]piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-2-phenylacetamide
CID 4240012
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N-(2-piperazin-1-ylethyl)pentanamide
CID 42695365

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
The IUPAC name of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide (CID 42725436) is N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide.
What is the SMILES notation for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
The canonical SMILES for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide is CCC(=O)N(CCN1CCN(S(=O)(=O)c2ccccc2)CC1)CC1=CCC2CC1C2(C)C.
What is the InChIKey of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
The InChIKey is LIRMUZFHEBPACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O3S/c1-4-24(29)27(19-20-10-11-21-18-23(20)25(21,2)3)15-12-26-13-16-28(17-14-26)32(30,31)22-8-6-5-7-9-22/h5-10,21,23H,4,11-19H2,1-3H3.
What are the key properties of N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide?
N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide has a molecular weight of 459.66 g/mol, XLogP of 3.22, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]propanamide is sourced from PubChem (CID 42725436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).