2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane

C19H22N2O4S2 — CID 13108226

IUPAC2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C3CC32)cc1
InChIInChI=1S/C19H22N2O4S2/c1-14-3-7-16(8-4-14)26(22,23)20-11-12-21(19-13-18(19)20)27(24,25)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3
InChIKeyHSDLAUPHZCZZBL-UHFFFAOYSA-N
MW406.53 g/mol
LogP2.14
Rot. Bonds4

About 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane

2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane (PubChem CID 13108226) has the molecular formula C19H22N2O4S2 and a molecular weight of 406.53 g/mol. Its IUPAC name is 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
PubChem CID13108226
Molecular FormulaC19H22N2O4S2
Molecular Weight406.53 g/mol
Exact Mass406.10
IUPAC Name2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C3CC32)cc1
InChIInChI=1S/C19H22N2O4S2/c1-14-3-7-16(8-4-14)26(22,23)20-11-12-21(19-13-18(19)20)27(24,25)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3
InChIKeyHSDLAUPHZCZZBL-UHFFFAOYSA-N
XLogP2.14
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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1,4-Ditosyl-1,4-diazepane
CID 373718
n,n',n''-tri-p-tosyldiethylenetriamine,disodium salt
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1-(Toluene-4-sulfonyl)-4-(4-trifluoromethyl-benzenesulfonyl)-[1,4]diazepane
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CID 660376
1-((4-Tosylpiperazin-1-yl)sulfonyl)azepane
CID 2235188
N-methyl-N-(1-methylpiperidin-4-yl)-4-phenylbenzenesulfonamide
CID 57398674
1-(4-Methylphenyl)sulfonyl-4-propan-2-ylpiperazine
CID 787171
1-Methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane;hydrochloride
CID 16239728
1,4-Bis[(3,4-dimethylphenyl)sulfonyl]-1,4-diazepane
CID 1076564
1-(4-Biphenylylsulfonyl)-4-methylpiperazine
CID 871509

Frequently Asked Questions

What is the IUPAC name of 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane?
The IUPAC name of 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane (CID 13108226) is 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane.
What is the SMILES notation for 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane?
The canonical SMILES for 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)C3CC32)cc1.
What is the InChIKey of 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane?
The InChIKey is HSDLAUPHZCZZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4S2/c1-14-3-7-16(8-4-14)26(22,23)20-11-12-21(19-13-18(19)20)27(24,25)17-9-5-15(2)6-10-17/h3-10,18-19H,11-13H2,1-2H3.
What are the key properties of 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane?
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane has a molecular weight of 406.53 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane is sourced from PubChem (CID 13108226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).