N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide

C28H34N2O2S — CID 67871217

IUPACN-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC#N)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIInChI=1S/C28H34N2O2S/c1-28(2)24-19-23(13-7-4-3-5-10-18-29)27(26(28)20-24)30-33(31,32)25-16-14-22(15-17-25)21-11-8-6-9-12-21/h4,6-9,11-12,14-17,23-24,26-27,30H,3,5,10,13,19-20H2,1-2H3/b7-4-/t23-,24-,26-,27+/m0/s1
InChIKeyKGGJAAIIIDQVOF-SYZNVSBMSA-N
MW462.66 g/mol
LogP6.32
Rot. Bonds9

About N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide

N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide (PubChem CID 67871217) has the molecular formula C28H34N2O2S and a molecular weight of 462.66 g/mol. Its IUPAC name is N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
PubChem CID67871217
Molecular FormulaC28H34N2O2S
Molecular Weight462.66 g/mol
Exact Mass462.23
IUPAC NameN-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide
SMILESCC1(C)[C@H]2C[C@H](C/C=C\CCCC#N)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2
InChIInChI=1S/C28H34N2O2S/c1-28(2)24-19-23(13-7-4-3-5-10-18-29)27(26(28)20-24)30-33(31,32)25-16-14-22(15-17-25)21-11-8-6-9-12-21/h4,6-9,11-12,14-17,23-24,26-27,30H,3,5,10,13,19-20H2,1-2H3/b7-4-/t23-,24-,26-,27+/m0/s1
InChIKeyKGGJAAIIIDQVOF-SYZNVSBMSA-N
XLogP6.32
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.66
LogP ≤ 56.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide?
The IUPAC name of N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide (CID 67871217) is N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide.
What is the SMILES notation for N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide?
The canonical SMILES for N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide is CC1(C)[C@H]2C[C@H](C/C=C\CCCC#N)[C@@H](NS(=O)(=O)c3ccc(-c4ccccc4)cc3)[C@@H]1C2.
What is the InChIKey of N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide?
The InChIKey is KGGJAAIIIDQVOF-SYZNVSBMSA-N. The full InChI is InChI=1S/C28H34N2O2S/c1-28(2)24-19-23(13-7-4-3-5-10-18-29)27(26(28)20-24)30-33(31,32)25-16-14-22(15-17-25)21-11-8-6-9-12-21/h4,6-9,11-12,14-17,23-24,26-27,30H,3,5,10,13,19-20H2,1-2H3/b7-4-/t23-,24-,26-,27+/m0/s1.
What are the key properties of N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide?
N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide has a molecular weight of 462.66 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3S,5S)-3-[(Z)-6-cyanohex-2-enyl]-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]-4-phenylbenzenesulfonamide is sourced from PubChem (CID 67871217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).