(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine

C19H21BrN2O4S2 — CID 46209723

IUPAC(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S2/c1-16-8-10-17(11-9-16)27(23,24)21-12-4-5-13-22(15-14-21)28(25,26)19-7-3-2-6-18(19)20/h2-11H,12-15H2,1H3/b5-4-
InChIKeyWSIGBAITYHUYGS-PLNGDYQASA-N
MW485.43 g/mol
LogP3.01
Rot. Bonds4

About (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine

(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine (PubChem CID 46209723) has the molecular formula C19H21BrN2O4S2 and a molecular weight of 485.43 g/mol. Its IUPAC name is (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine.

Molecular Properties

Compound Name(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine
PubChem CID46209723
Molecular FormulaC19H21BrN2O4S2
Molecular Weight485.43 g/mol
Exact Mass484.01
IUPAC Name(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine
SMILESCc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccccc3Br)CC2)cc1
InChIInChI=1S/C19H21BrN2O4S2/c1-16-8-10-17(11-9-16)27(23,24)21-12-4-5-13-22(15-14-21)28(25,26)19-7-3-2-6-18(19)20/h2-11H,12-15H2,1H3/b5-4-
InChIKeyWSIGBAITYHUYGS-PLNGDYQASA-N
XLogP3.01
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.43
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,N'-Ethylenebis(N-methyl-P-toluenesulfonamide)
CID 228118
N-benzyl-2-bromo-N-but-3-enylbenzenesulfonamide
CID 16060184
N-benzyl-2-bromo-N-pent-4-enylbenzenesulfonamide
CID 16060195
1-(2-Bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 26544538
N-benzyl-2-bromo-N-ethylbenzenesulfonamide
CID 44602054
1-(2-Bromophenyl)sulfonyl-3-(4-methylphenyl)sulfonylimidazolidin-2-one
CID 44602022
1-(2-Bromobenzenesulfonyl)-4-(4-methylbenzenesulfonyl)piperazine
CID 1435349
2-bromo-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 31837110
2-bromo-N-[3-[(4-methylphenyl)sulfonylamino]propyl]benzenesulfonamide
CID 44601985
(Z)-4-bromo-N-(2-pentenyl)-N-(3-phenyl-2-propynyl)benzenesulfonamide
CID 139059596
N-Allyl-N-(2-(allyl((4-methylphenyl)sulfonyl)amino)ethyl)-4-methylbenzenesulfonamide
CID 373717
1-(4-Bromo-benzenesulfonyl)-4-(3-phenyl-allyl)-piperazine
CID 1041297

Frequently Asked Questions

What is the IUPAC name of (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine?
The IUPAC name of (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine (CID 46209723) is (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine.
What is the SMILES notation for (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine?
The canonical SMILES for (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine is Cc1ccc(S(=O)(=O)N2C/C=C\CN(S(=O)(=O)c3ccccc3Br)CC2)cc1.
What is the InChIKey of (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine?
The InChIKey is WSIGBAITYHUYGS-PLNGDYQASA-N. The full InChI is InChI=1S/C19H21BrN2O4S2/c1-16-8-10-17(11-9-16)27(23,24)21-12-4-5-13-22(15-14-21)28(25,26)19-7-3-2-6-18(19)20/h2-11H,12-15H2,1H3/b5-4-.
What are the key properties of (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine?
(6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine has a molecular weight of 485.43 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6Z)-1-(2-bromophenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-2,3,5,8-tetrahydro-1,4-diazocine is sourced from PubChem (CID 46209723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).