1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane

C22H30N2O4S — CID 87027482

IUPAC1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(c3ccc(C)cc3)CC2)cc1C
InChIInChI=1S/C22H30N2O4S/c1-18-5-7-20(8-6-18)23-11-4-12-24(14-13-23)29(25,26)21-9-10-22(19(2)17-21)28-16-15-27-3/h5-10,17H,4,11-16H2,1-3H3
InChIKeyMPKCDQCHHLYHMD-UHFFFAOYSA-N
MW418.56 g/mol
LogP3.23
Rot. Bonds7

About 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane

1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane (PubChem CID 87027482) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane.

Molecular Properties

Compound Name1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
PubChem CID87027482
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC Name1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane
SMILESCOCCOc1ccc(S(=O)(=O)N2CCCN(c3ccc(C)cc3)CC2)cc1C
InChIInChI=1S/C22H30N2O4S/c1-18-5-7-20(8-6-18)23-11-4-12-24(14-13-23)29(25,26)21-9-10-22(19(2)17-21)28-16-15-27-3/h5-10,17H,4,11-16H2,1-3H3
InChIKeyMPKCDQCHHLYHMD-UHFFFAOYSA-N
XLogP3.23
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane?
The IUPAC name of 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane (CID 87027482) is 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane.
What is the SMILES notation for 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane?
The canonical SMILES for 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane is COCCOc1ccc(S(=O)(=O)N2CCCN(c3ccc(C)cc3)CC2)cc1C.
What is the InChIKey of 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane?
The InChIKey is MPKCDQCHHLYHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O4S/c1-18-5-7-20(8-6-18)23-11-4-12-24(14-13-23)29(25,26)21-9-10-22(19(2)17-21)28-16-15-27-3/h5-10,17H,4,11-16H2,1-3H3.
What are the key properties of 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane?
1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane has a molecular weight of 418.56 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-4-(4-methylphenyl)-1,4-diazepane is sourced from PubChem (CID 87027482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).