9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine

C29H38N2O4S2 — CID 122234258

IUPAC9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
SMILESCCCCCCC1=CCCC2=C1N(S(=O)(=O)c1ccc(C)cc1)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C29H38N2O4S2/c1-4-5-6-7-9-25-10-8-11-26-22-30(36(32,33)27-16-12-23(2)13-17-27)20-21-31(29(25)26)37(34,35)28-18-14-24(3)15-19-28/h10,12-19H,4-9,11,20-22H2,1-3H3
InChIKeyHSGNXVYSZYWICI-UHFFFAOYSA-N
MW542.77 g/mol
LogP5.94
Rot. Bonds9

About 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine

9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine (PubChem CID 122234258) has the molecular formula C29H38N2O4S2 and a molecular weight of 542.77 g/mol. Its IUPAC name is 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine.

Molecular Properties

Compound Name9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
PubChem CID122234258
Molecular FormulaC29H38N2O4S2
Molecular Weight542.77 g/mol
Exact Mass542.23
IUPAC Name9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine
SMILESCCCCCCC1=CCCC2=C1N(S(=O)(=O)c1ccc(C)cc1)CCN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C29H38N2O4S2/c1-4-5-6-7-9-25-10-8-11-26-22-30(36(32,33)27-16-12-23(2)13-17-27)20-21-31(29(25)26)37(34,35)28-18-14-24(3)15-19-28/h10,12-19H,4-9,11,20-22H2,1-3H3
InChIKeyHSGNXVYSZYWICI-UHFFFAOYSA-N
XLogP5.94
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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8-hexyl-2-(4-methylphenyl)sulfonyl-2-azabicyclo[4.2.0]oct-1(8)-ene
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Frequently Asked Questions

What is the IUPAC name of 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
The IUPAC name of 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine (CID 122234258) is 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine.
What is the SMILES notation for 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
The canonical SMILES for 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine is CCCCCCC1=CCCC2=C1N(S(=O)(=O)c1ccc(C)cc1)CCN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
The InChIKey is HSGNXVYSZYWICI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N2O4S2/c1-4-5-6-7-9-25-10-8-11-26-22-30(36(32,33)27-16-12-23(2)13-17-27)20-21-31(29(25)26)37(34,35)28-18-14-24(3)15-19-28/h10,12-19H,4-9,11,20-22H2,1-3H3.
What are the key properties of 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine?
9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine has a molecular weight of 542.77 g/mol, XLogP of 5.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-1,4-benzodiazepine is sourced from PubChem (CID 122234258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).