4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one

C23H32N2O3S — CID 42500315

IUPAC4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one
SMILESCC1(C)[C@H]2CC=C(CN3CCC(=O)N(CCS(=O)(=O)c4ccccc4)CC3)[C@@H]1C2
InChIInChI=1S/C23H32N2O3S/c1-23(2)19-9-8-18(21(23)16-19)17-24-11-10-22(26)25(13-12-24)14-15-29(27,28)20-6-4-3-5-7-20/h3-8,19,21H,9-17H2,1-2H3/t19-,21-/m0/s1
InChIKeyZJKYXMJYDPEAEM-FPOVZHCZSA-N
MW416.59 g/mol
LogP2.99
Rot. Bonds6

About 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one

4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one (PubChem CID 42500315) has the molecular formula C23H32N2O3S and a molecular weight of 416.59 g/mol. Its IUPAC name is 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one
PubChem CID42500315
Molecular FormulaC23H32N2O3S
Molecular Weight416.59 g/mol
Exact Mass416.21
IUPAC Name4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one
SMILESCC1(C)[C@H]2CC=C(CN3CCC(=O)N(CCS(=O)(=O)c4ccccc4)CC3)[C@@H]1C2
InChIInChI=1S/C23H32N2O3S/c1-23(2)19-9-8-18(21(23)16-19)17-24-11-10-22(26)25(13-12-24)14-15-29(27,28)20-6-4-3-5-7-20/h3-8,19,21H,9-17H2,1-2H3/t19-,21-/m0/s1
InChIKeyZJKYXMJYDPEAEM-FPOVZHCZSA-N
XLogP2.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one (CID 42500315) is 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one is CC1(C)[C@H]2CC=C(CN3CCC(=O)N(CCS(=O)(=O)c4ccccc4)CC3)[C@@H]1C2.
What is the InChIKey of 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one?
The InChIKey is ZJKYXMJYDPEAEM-FPOVZHCZSA-N. The full InChI is InChI=1S/C23H32N2O3S/c1-23(2)19-9-8-18(21(23)16-19)17-24-11-10-22(26)25(13-12-24)14-15-29(27,28)20-6-4-3-5-7-20/h3-8,19,21H,9-17H2,1-2H3/t19-,21-/m0/s1.
What are the key properties of 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one?
4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one has a molecular weight of 416.59 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzenesulfonyl)ethyl]-1-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42500315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).