1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

C13H20N2O2S — CID 2354155

IUPAC1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
InChIKeyXUCATVRSDLBKNC-UHFFFAOYSA-N
MW268.38 g/mol
LogP1.32
Rot. Bonds2

About 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane

1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (PubChem CID 2354155) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
PubChem CID2354155
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
SMILESCc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1
InChIInChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3
InChIKeyXUCATVRSDLBKNC-UHFFFAOYSA-N
XLogP1.32
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
1-methyl-4-[4-(4-methylphenyl)phenyl]sulfonylpiperazine
CID 889439
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
1-[4-[(4-methyl-1,4-diazepan-1-yl)sulfonyl]phenyl]pyrrolidine-2,5-dione
CID 146022754
1-(3,4-dichlorophenyl)sulfonyl-4-methyl-1,4-diazepane chloride
CID 53350706
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
4,7-bis-(4-methylphenyl)sulfonyl-1,4,7-oxadiazecane
CID 13148160
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
(11E)-1-(4-methylphenyl)sulfonyl-1-azacyclohenicos-11-ene
CID 11396698
1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 25472328
1-(3,4-dimethoxyphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544552

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The IUPAC name of 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane (CID 2354155) is 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane.
What is the SMILES notation for 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The canonical SMILES for 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is Cc1ccc(S(=O)(=O)N2CCCN(C)CC2)cc1.
What is the InChIKey of 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
The InChIKey is XUCATVRSDLBKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-12-4-6-13(7-5-12)18(16,17)15-9-3-8-14(2)10-11-15/h4-7H,3,8-11H2,1-2H3.
What are the key properties of 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane?
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane has a molecular weight of 268.38 g/mol, XLogP of 1.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane is sourced from PubChem (CID 2354155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).