N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide

C15H26N2O2S — CID 131916183

IUPACN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide
SMILESCC1(C)[C@H]2CC=C(CCNS(=O)(=O)N3CCCC3)[C@@H]1C2
InChIInChI=1S/C15H26N2O2S/c1-15(2)13-6-5-12(14(15)11-13)7-8-16-20(18,19)17-9-3-4-10-17/h5,13-14,16H,3-4,6-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyVYSIBUDCHBPPFX-KBPBESRZSA-N
MW298.45 g/mol
LogP2.30
Rot. Bonds5

About N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide (PubChem CID 131916183) has the molecular formula C15H26N2O2S and a molecular weight of 298.45 g/mol. Its IUPAC name is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide
PubChem CID131916183
Molecular FormulaC15H26N2O2S
Molecular Weight298.45 g/mol
Exact Mass298.17
IUPAC NameN-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide
SMILESCC1(C)[C@H]2CC=C(CCNS(=O)(=O)N3CCCC3)[C@@H]1C2
InChIInChI=1S/C15H26N2O2S/c1-15(2)13-6-5-12(14(15)11-13)7-8-16-20(18,19)17-9-3-4-10-17/h5,13-14,16H,3-4,6-11H2,1-2H3/t13-,14-/m0/s1
InChIKeyVYSIBUDCHBPPFX-KBPBESRZSA-N
XLogP2.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide?
The IUPAC name of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide (CID 131916183) is N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide.
What is the SMILES notation for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide?
The canonical SMILES for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide is CC1(C)[C@H]2CC=C(CCNS(=O)(=O)N3CCCC3)[C@@H]1C2.
What is the InChIKey of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide?
The InChIKey is VYSIBUDCHBPPFX-KBPBESRZSA-N. The full InChI is InChI=1S/C15H26N2O2S/c1-15(2)13-6-5-12(14(15)11-13)7-8-16-20(18,19)17-9-3-4-10-17/h5,13-14,16H,3-4,6-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide?
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide has a molecular weight of 298.45 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]pyrrolidine-1-sulfonamide is sourced from PubChem (CID 131916183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).