1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane

C14H22N2O2S — CID 2101497

IUPAC1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C14H22N2O2S/c1-12-5-6-13(2)14(11-12)19(17,18)16-8-4-7-15(3)9-10-16/h5-6,11H,4,7-10H2,1-3H3
InChIKeyZNCMMYVPHFBWSH-UHFFFAOYSA-N
MW282.41 g/mol
LogP1.63
Rot. Bonds2

About 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane

1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane (PubChem CID 2101497) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane
PubChem CID2101497
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane
SMILESCc1ccc(C)c(S(=O)(=O)N2CCCN(C)CC2)c1
InChIInChI=1S/C14H22N2O2S/c1-12-5-6-13(2)14(11-12)19(17,18)16-8-4-7-15(3)9-10-16/h5-6,11H,4,7-10H2,1-3H3
InChIKeyZNCMMYVPHFBWSH-UHFFFAOYSA-N
XLogP1.63
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Piperazine, 1-((2,5-dimethylphenyl)sulfonyl)-
CID 2384617
1-Methyl-4-(4-methylbenzenesulfonyl)-1,4-diazepane
CID 2354155
3-[(4-Methyl-1,4-diazepan-1-yl)sulfonyl]benzonitrile;hydrochloride
CID 16246434
1-Methyl-4-(toluene-2-sulfonyl)-piperazine
CID 839485
1-Methyl-4-(2,3,5,6-tetramethylphenyl)sulfonyl-1,4-diazepane
CID 2384257
1-Methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 16239728
1,4-Ditosyl-1,4-diazepane
CID 373718
1-(4-Methylphenyl)sulfonyl-1,4-diazepane
CID 7131404
N,N,2,5-tetramethylbenzenesulfonamide
CID 16644738
1-Methyl-4-(m-tolylsulfonyl)piperazine
CID 852199
o-Toluenesulfonamide, N-(2-diethylaminoethyl)-
CID 208543
1-Besyl-4-methyl-1,4-diazepane;hydrochloride
CID 4791843

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane (CID 2101497) is 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane is Cc1ccc(C)c(S(=O)(=O)N2CCCN(C)CC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane?
The InChIKey is ZNCMMYVPHFBWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-12-5-6-13(2)14(11-12)19(17,18)16-8-4-7-15(3)9-10-16/h5-6,11H,4,7-10H2,1-3H3.
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane?
1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane has a molecular weight of 282.41 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-4-methyl-1,4-diazepane is sourced from PubChem (CID 2101497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).