1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C21H25ClN2O2S — CID 122529896

IUPAC1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2S/c1-18-5-11-21(12-6-18)27(25,26)24-15-3-14-23(16-17-24)13-2-4-19-7-9-20(22)10-8-19/h2,4-12H,3,13-17H2,1H3/b4-2+
InChIKeyCBQQFECZJOYBLD-DUXPYHPUSA-N
MW404.96 g/mol
LogP4.06
Rot. Bonds5

About 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 122529896) has the molecular formula C21H25ClN2O2S and a molecular weight of 404.96 g/mol. Its IUPAC name is 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID122529896
Molecular FormulaC21H25ClN2O2S
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H25ClN2O2S/c1-18-5-11-21(12-6-18)27(25,26)24-15-3-14-23(16-17-24)13-2-4-19-7-9-20(22)10-8-19/h2,4-12H,3,13-17H2,1H3/b4-2+
InChIKeyCBQQFECZJOYBLD-DUXPYHPUSA-N
XLogP4.06
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[(E)-2-(4-chlorophenyl)ethenyl]phenyl]sulfonylpyrrolidine
CID 126478456
1-(benzenesulfonyl)-4-(3-phenylprop-2-enyl)piperazine
CID 2838259
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 10905934
1-(4-methylphenyl)sulfonyl-4-[(4-methylsulfonylphenyl)methyl]-1,4-diazepane
CID 23852790
1-(3,4-dimethylphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 19683006
1-(4-chlorophenyl)sulfonyl-4-methylsulfonyl-1,4-diazepane
CID 110799587
1-(4-phenoxyphenyl)sulfonyl-4-[(E)-3-phenylprop-2-enyl]piperazine
CID 92681903
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
ethyl (6S)-4-[[4-(4-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-6-(4-methylphenyl)-2-oxo-3-prop-2-enyl-1,6-dihydropyrimidine-5-carboxylate
CID 98184081
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
3-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methyl]-1,3-oxazolidine-2-thione
CID 18133839
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 122529896) is 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(C/C=C/c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is CBQQFECZJOYBLD-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H25ClN2O2S/c1-18-5-11-21(12-6-18)27(25,26)24-15-3-14-23(16-17-24)13-2-4-19-7-9-20(22)10-8-19/h2,4-12H,3,13-17H2,1H3/b4-2+.
What are the key properties of 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 404.96 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 122529896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).