1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane

C21H28N2O4S2 — CID 994310

IUPAC1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H28N2O4S2/c1-16-6-8-20(18(3)14-16)28(24,25)22-10-5-11-23(13-12-22)29(26,27)21-9-7-17(2)15-19(21)4/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyALPGTOOTEBXLDZ-UHFFFAOYSA-N
MW436.60 g/mol
LogP3.01
Rot. Bonds4

About 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane

1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane (PubChem CID 994310) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane
PubChem CID994310
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC Name1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H28N2O4S2/c1-16-6-8-20(18(3)14-16)28(24,25)22-10-5-11-23(13-12-22)29(26,27)21-9-7-17(2)15-19(21)4/h6-9,14-15H,5,10-13H2,1-4H3
InChIKeyALPGTOOTEBXLDZ-UHFFFAOYSA-N
XLogP3.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 228118
1-Methyl-4-(4-methylbenzenesulfonyl)-1,4-diazepane
CID 2354155
n,n',n''-tri-p-tosyldiethylenetriamine,disodium salt
CID 6100341
1-(Toluene-4-sulfonyl)-4-(4-trifluoromethyl-benzenesulfonyl)-[1,4]diazepane
CID 651080
1-((4-Tosylpiperazin-1-yl)sulfonyl)azepane
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1-(2-Bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544538
1-Ethyl-4-(mesitylsulfonyl)piperazine
CID 843242
1-Methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 16239728
1-(Mesitylsulfonyl)-4-methylpiperazine
CID 567240
1,4-Bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 1076564
1,4-Ditosyl-1,4-diazepane
CID 373718
1-[(2,4-Dimethylphenyl)sulfonyl]-4-methylpiperazine
CID 775782

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane (CID 994310) is 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
The InChIKey is ALPGTOOTEBXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16-6-8-20(18(3)14-16)28(24,25)22-10-5-11-23(13-12-22)29(26,27)21-9-7-17(2)15-19(21)4/h6-9,14-15H,5,10-13H2,1-4H3.
What are the key properties of 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane has a molecular weight of 436.60 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2,4-dimethylphenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 994310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).