1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

C18H24N4O4S2 — CID 86266983

IUPAC1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C18H24N4O4S2/c1-16-4-6-17(7-5-16)8-13-27(23,24)21-9-3-10-22(12-11-21)28(25,26)18-14-19-20(2)15-18/h4-8,13-15H,3,9-12H2,1-2H3/b13-8+
InChIKeyUBRALCMQYHFSJR-MDWZMJQESA-N
MW424.55 g/mol
LogP1.43
Rot. Bonds5

About 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane

1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (PubChem CID 86266983) has the molecular formula C18H24N4O4S2 and a molecular weight of 424.55 g/mol. Its IUPAC name is 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
PubChem CID86266983
Molecular FormulaC18H24N4O4S2
Molecular Weight424.55 g/mol
Exact Mass424.12
IUPAC Name1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane
SMILESCc1ccc(/C=C/S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1
InChIInChI=1S/C18H24N4O4S2/c1-16-4-6-17(7-5-16)8-13-27(23,24)21-9-3-10-22(12-11-21)28(25,26)18-14-19-20(2)15-18/h4-8,13-15H,3,9-12H2,1-2H3/b13-8+
InChIKeyUBRALCMQYHFSJR-MDWZMJQESA-N
XLogP1.43
TPSA92.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(azetidin-1-ylsulfonyl)-1-methylpyrazole
CID 141430347
1-(1-methylpyrazol-4-yl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 47206241
4-[[4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]morpholine
CID 91629454
1-[4-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-1,4-diazepan-1-yl]butan-1-one
CID 47068802
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-4-(1-methylpyrazol-4-yl)sulfonylpiperazine
CID 17022437
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
4-[(E)-2-(4-methylphenyl)ethenyl]sulfonylpiperazin-2-one
CID 47064565
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 122529896
1-[(E)-2-(4-chlorophenyl)ethenyl]sulfonyl-4-methylpiperazine
CID 32737598
1-(1-methylpyrazol-4-yl)sulfonyl-4-thiophen-2-ylsulfonylpiperazine
CID 17022440
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-methyl-4-[[6-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]-3-pyridinyl]sulfonyl]piperazine
CID 2997914

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane (CID 86266983) is 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is Cc1ccc(/C=C/S(=O)(=O)N2CCCN(S(=O)(=O)c3cnn(C)c3)CC2)cc1.
What is the InChIKey of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
The InChIKey is UBRALCMQYHFSJR-MDWZMJQESA-N. The full InChI is InChI=1S/C18H24N4O4S2/c1-16-4-6-17(7-5-16)8-13-27(23,24)21-9-3-10-22(12-11-21)28(25,26)18-14-19-20(2)15-18/h4-8,13-15H,3,9-12H2,1-2H3/b13-8+.
What are the key properties of 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane?
1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane has a molecular weight of 424.55 g/mol, XLogP of 1.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-(4-methylphenyl)ethenyl]sulfonyl-4-(1-methylpyrazol-4-yl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 86266983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).