1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane

C15H24N2O4S2 — CID 110799629

IUPAC1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H24N2O4S2/c1-4-22(18,19)16-8-5-9-17(11-10-16)23(20,21)15-7-6-13(2)14(3)12-15/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyILNFDISIYMJHNV-UHFFFAOYSA-N
MW360.50 g/mol
LogP1.35
Rot. Bonds4

About 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane

1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane (PubChem CID 110799629) has the molecular formula C15H24N2O4S2 and a molecular weight of 360.50 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
PubChem CID110799629
Molecular FormulaC15H24N2O4S2
Molecular Weight360.50 g/mol
Exact Mass360.12
IUPAC Name1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
SMILESCCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C15H24N2O4S2/c1-4-22(18,19)16-8-5-9-17(11-10-16)23(20,21)15-7-6-13(2)14(3)12-15/h6-7,12H,4-5,8-11H2,1-3H3
InChIKeyILNFDISIYMJHNV-UHFFFAOYSA-N
XLogP1.35
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dimethylphenyl)sulfonyl-4-propylsulfonyl-1,4-diazepane
CID 110799671
1-(3,4-difluorophenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane
CID 110799661
4-(3,4-dimethylphenyl)sulfonylpiperazin-1-amine
CID 82305650
1-cyclopentylsulfonyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110363746
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
1-(3,4-dimethylphenyl)sulfonyl-4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazine
CID 19684793
1-tert-butyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074853
1-cyclopentyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 110708923
1-(3,4-dimethylphenyl)sulfonyl-4-(4-ethylphenyl)piperazine
CID 113075942
1-cyclohex-2-en-1-yl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 56513505
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetonitrile
CID 28705350
1-cycloheptyl-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 113074953

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
The IUPAC name of 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane (CID 110799629) is 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane.
What is the SMILES notation for 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
The canonical SMILES for 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane is CCS(=O)(=O)N1CCCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
The InChIKey is ILNFDISIYMJHNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S2/c1-4-22(18,19)16-8-5-9-17(11-10-16)23(20,21)15-7-6-13(2)14(3)12-15/h6-7,12H,4-5,8-11H2,1-3H3.
What are the key properties of 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane?
1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane has a molecular weight of 360.50 g/mol, XLogP of 1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)sulfonyl-4-ethylsulfonyl-1,4-diazepane is sourced from PubChem (CID 110799629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).