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

About 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

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 (PubChem CID 42724711) has the molecular formula C27H40ClN3O3S and a molecular weight of 522.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	42724711
Molecular Formula	C27H40ClN3O3S
Molecular Weight	522.16 g/mol
Exact Mass	521.25
IUPAC Name	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
SMILES	CC(C)(C)C(=O)N(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)CC1=CCC2CC1C2(C)C
InChI	InChI=1S/C27H40ClN3O3S/c1-26(2,3)25(32)30(19-20-6-7-21-18-24(20)27(21,4)5)15-12-29-13-16-31(17-14-29)35(33,34)23-10-8-22(28)9-11-23/h6,8-11,21,24H,7,12-19H2,1-5H3
InChIKey	PAEUEZSQTBMUIA-UHFFFAOYSA-N
XLogP	4.51
TPSA	60.93 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.16
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(C)(C)C(=O)N(CCN1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1)CC1=CCC2CC1C2(C)C.

What is the InChIKey of 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?

The InChIKey is PAEUEZSQTBMUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40ClN3O3S/c1-26(2,3)25(32)30(19-20-6-7-21-18-24(20)27(21,4)5)15-12-29-13-16-31(17-14-29)35(33,34)23-10-8-22(28)9-11-23/h6,8-11,21,24H,7,12-19H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 522.16 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 42724711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).