(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine

C23H30N4O3S — CID 136872947

IUPAC(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\CCOC)cc1
InChIInChI=1S/C23H30N4O3S/c1-3-18-8-10-20(11-9-18)31(28,29)27-14-12-23(17-27)22(24-13-15-30-2)26-21-7-5-4-6-19(21)16-25-23/h4-11,25H,3,12-17H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKeyHCKMZIWBGSGVEK-QHCPKHFHSA-N
MW442.59 g/mol
LogP2.64
Rot. Bonds6

About (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine

(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine (PubChem CID 136872947) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine.

Molecular Properties

Compound Name(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine
PubChem CID136872947
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC Name(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine
SMILESCCc1ccc(S(=O)(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\CCOC)cc1
InChIInChI=1S/C23H30N4O3S/c1-3-18-8-10-20(11-9-18)31(28,29)27-14-12-23(17-27)22(24-13-15-30-2)26-21-7-5-4-6-19(21)16-25-23/h4-11,25H,3,12-17H2,1-2H3,(H,24,26)/t23-/m0/s1
InChIKeyHCKMZIWBGSGVEK-QHCPKHFHSA-N
XLogP2.64
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine?
The IUPAC name of (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine (CID 136872947) is (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine.
What is the SMILES notation for (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine?
The canonical SMILES for (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine is CCc1ccc(S(=O)(=O)N2CC[C@@]3(C2)NCc2ccccc2N/C3=N\CCOC)cc1.
What is the InChIKey of (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine?
The InChIKey is HCKMZIWBGSGVEK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-3-18-8-10-20(11-9-18)31(28,29)27-14-12-23(17-27)22(24-13-15-30-2)26-21-7-5-4-6-19(21)16-25-23/h4-11,25H,3,12-17H2,1-2H3,(H,24,26)/t23-/m0/s1.
What are the key properties of (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine?
(3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine has a molecular weight of 442.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-(4-ethylphenyl)sulfonyl-N-(2-methoxyethyl)spiro[4,5-dihydro-1H-1,4-benzodiazepine-3,3'-pyrrolidine]-2-imine is sourced from PubChem (CID 136872947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).