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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Related Compounds

4-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]benzonitrile
CID 55703692
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(4-methoxyphenyl)piperazine
CID 35203146
1-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068804
2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonyl-1,4-diazepan-1-yl]-N,N-dimethylacetamide
CID 55681655
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)piperazine
CID 1279364
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3-chloro-4-methylphenyl)piperazine
CID 91669896
1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 55639416
1-(4-butoxy-3-methylphenyl)sulfonyl-4-(3,4-dichlorophenyl)piperazine
CID 91670225
4-[4-(4-methoxy-3-methylphenyl)sulfonylpiperazin-1-yl]-N,N-dimethylaniline
CID 113078794
1-(3-methyl-4-propoxyphenyl)sulfonyl-4-(2,4,6-trimethylphenyl)piperazine
CID 91669821
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552
1-(4-heptoxy-3-methylphenyl)sulfonylpiperidine
CID 43845535

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).