1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane

C17H16Br4N2O4S2 — CID 21210164

IUPAC1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Br)cc1Br)N1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C17H16Br4N2O4S2/c18-12-2-4-16(14(20)10-12)28(24,25)22-6-1-7-23(9-8-22)29(26,27)17-5-3-13(19)11-15(17)21/h2-5,10-11H,1,6-9H2
InChIKeyZOTMEOYZLUTZRU-UHFFFAOYSA-N
MW696.07 g/mol
LogP4.82
Rot. Bonds4

About 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane

1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane (PubChem CID 21210164) has the molecular formula C17H16Br4N2O4S2 and a molecular weight of 696.07 g/mol. Its IUPAC name is 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
PubChem CID21210164
Molecular FormulaC17H16Br4N2O4S2
Molecular Weight696.07 g/mol
Exact Mass691.73
IUPAC Name1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane
SMILESO=S(=O)(c1ccc(Br)cc1Br)N1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1
InChIInChI=1S/C17H16Br4N2O4S2/c18-12-2-4-16(14(20)10-12)28(24,25)22-6-1-7-23(9-8-22)29(26,27)17-5-3-13(19)11-15(17)21/h2-5,10-11H,1,6-9H2
InChIKeyZOTMEOYZLUTZRU-UHFFFAOYSA-N
XLogP4.82
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500696.07
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 56510681
1-(2,4-dibromophenyl)sulfonyl-4,4-dimethylazepane
CID 65282364
4-(2,4-dibromophenyl)sulfonyl-1-methylpiperazin-2-one
CID 64695379
1-(2,4-dibromophenyl)sulfonylpiperidine-3-carboxylic acid
CID 60824521
1-(2,4-dibromophenyl)sulfonyl-2,2-dimethylpyrrolidine
CID 63219170
1-(2,5-dibromophenyl)sulfonyl-4-ethyl-1,4-diazepane
CID 56541645
1-(4-bromo-2-fluorophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 116528265
4-(2,5-dibromophenyl)sulfonyl-1,4-diazepane-1-carboxamide
CID 52865075
1-(2,4-dibromophenyl)sulfonyl-3-methylpyrrolidin-3-ol
CID 103871444
4,8-bis[(2,4-dibromophenyl)sulfonyl]-1-oxa-4,8-diazaspiro[4.5]decane
CID 58245532
4-(2,4-dibromophenyl)sulfonyl-1-ethyl-2-methylpiperazine
CID 63605466
1-(2,5-dibromophenyl)sulfonyl-4-methylsulfonylpiperazine
CID 60640129

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane?
The IUPAC name of 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane (CID 21210164) is 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane.
What is the SMILES notation for 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane?
The canonical SMILES for 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane is O=S(=O)(c1ccc(Br)cc1Br)N1CCCN(S(=O)(=O)c2ccc(Br)cc2Br)CC1.
What is the InChIKey of 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane?
The InChIKey is ZOTMEOYZLUTZRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Br4N2O4S2/c18-12-2-4-16(14(20)10-12)28(24,25)22-6-1-7-23(9-8-22)29(26,27)17-5-3-13(19)11-15(17)21/h2-5,10-11H,1,6-9H2.
What are the key properties of 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane?
1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane has a molecular weight of 696.07 g/mol, XLogP of 4.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(2,4-dibromophenyl)sulfonyl]-1,4-diazepane is sourced from PubChem (CID 21210164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).