3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane

C22H26Br4N2O4S2 — CID 10557090

IUPAC3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
SMILESCc1ccc(S(=O)(=O)N2CC(Br)(CBr)CN(S(=O)(=O)c3ccc(C)cc3)CC(Br)(CBr)C2)cc1
InChIInChI=1S/C22H26Br4N2O4S2/c1-17-3-7-19(8-4-17)33(29,30)27-13-21(25,11-23)15-28(16-22(26,12-24)14-27)34(31,32)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeySPBSSXQSFHJVCF-UHFFFAOYSA-N
MW766.21 g/mol
LogP5.06
Rot. Bonds6

About 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane

3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane (PubChem CID 10557090) has the molecular formula C22H26Br4N2O4S2 and a molecular weight of 766.21 g/mol. Its IUPAC name is 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane.

Molecular Properties

Compound Name3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
PubChem CID10557090
Molecular FormulaC22H26Br4N2O4S2
Molecular Weight766.21 g/mol
Exact Mass761.81
IUPAC Name3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane
SMILESCc1ccc(S(=O)(=O)N2CC(Br)(CBr)CN(S(=O)(=O)c3ccc(C)cc3)CC(Br)(CBr)C2)cc1
InChIInChI=1S/C22H26Br4N2O4S2/c1-17-3-7-19(8-4-17)33(29,30)27-13-21(25,11-23)15-28(16-22(26,12-24)14-27)34(31,32)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3
InChIKeySPBSSXQSFHJVCF-UHFFFAOYSA-N
XLogP5.06
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.21
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(bromomethyl)-1-(4-methylphenyl)sulfonylazetidine
CID 56776985
2,6-bis-(4-methylphenyl)sulfonyl-2,6-diazaspiro[3.3]heptane
CID 44829122
(1R,5R,12S,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511082
(1R,5S,12R,16S)-3,14-bis-(4-methylphenyl)sulfonyl-3,14-diazaheptacyclo[14.6.2.25,12.01,5.06,11.012,16.017,22]hexacosa-6,8,10,17,19,21,23,25-octaene
CID 132511083
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
2-azaspiro[3.3]heptane;2-(4-methylphenyl)sulfonyl-2-azaspiro[3.3]heptane
CID 157437716
4-bromo-6-(4-methylphenyl)sulfonyl-1-oxa-6-azaspiro[2.4]heptane
CID 123942341
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(4S,5R)-5-amino-3,3-dimethyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 98106436

Frequently Asked Questions

What is the IUPAC name of 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane?
The IUPAC name of 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane (CID 10557090) is 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane.
What is the SMILES notation for 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane?
The canonical SMILES for 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane is Cc1ccc(S(=O)(=O)N2CC(Br)(CBr)CN(S(=O)(=O)c3ccc(C)cc3)CC(Br)(CBr)C2)cc1.
What is the InChIKey of 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane?
The InChIKey is SPBSSXQSFHJVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Br4N2O4S2/c1-17-3-7-19(8-4-17)33(29,30)27-13-21(25,11-23)15-28(16-22(26,12-24)14-27)34(31,32)20-9-5-18(2)6-10-20/h3-10H,11-16H2,1-2H3.
What are the key properties of 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane?
3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane has a molecular weight of 766.21 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dibromo-3,7-bis(bromomethyl)-1,5-bis-(4-methylphenyl)sulfonyl-1,5-diazocane is sourced from PubChem (CID 10557090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).