1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole

C20H12Br2N8O4S2 — CID 139267596

IUPAC1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole
SMILESO=S(=O)(c1cccc(Br)c1)n1nnnc1-c1ccc(-c2nnnn2S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H12Br2N8O4S2/c21-15-3-1-5-17(11-15)35(31,32)29-19(23-25-27-29)13-7-9-14(10-8-13)20-24-26-28-30(20)36(33,34)18-6-2-4-16(22)12-18/h1-12H
InChIKeyXDCFHLWECHVIBP-UHFFFAOYSA-N
MW652.31 g/mol
LogP2.99
Rot. Bonds6

About 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole

1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole (PubChem CID 139267596) has the molecular formula C20H12Br2N8O4S2 and a molecular weight of 652.31 g/mol. Its IUPAC name is 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole.

Molecular Properties

Compound Name1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole
PubChem CID139267596
Molecular FormulaC20H12Br2N8O4S2
Molecular Weight652.31 g/mol
Exact Mass649.88
IUPAC Name1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole
SMILESO=S(=O)(c1cccc(Br)c1)n1nnnc1-c1ccc(-c2nnnn2S(=O)(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C20H12Br2N8O4S2/c21-15-3-1-5-17(11-15)35(31,32)29-19(23-25-27-29)13-7-9-14(10-8-13)20-24-26-28-30(20)36(33,34)18-6-2-4-16(22)12-18/h1-12H
InChIKeyXDCFHLWECHVIBP-UHFFFAOYSA-N
XLogP2.99
TPSA155.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.31
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole?
The IUPAC name of 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole (CID 139267596) is 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole.
What is the SMILES notation for 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole?
The canonical SMILES for 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole is O=S(=O)(c1cccc(Br)c1)n1nnnc1-c1ccc(-c2nnnn2S(=O)(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole?
The InChIKey is XDCFHLWECHVIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Br2N8O4S2/c21-15-3-1-5-17(11-15)35(31,32)29-19(23-25-27-29)13-7-9-14(10-8-13)20-24-26-28-30(20)36(33,34)18-6-2-4-16(22)12-18/h1-12H.
What are the key properties of 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole?
1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole has a molecular weight of 652.31 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)sulfonyl-5-[4-[1-(3-bromophenyl)sulfonyltetrazol-5-yl]phenyl]tetrazole is sourced from PubChem (CID 139267596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).