[2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate

C16H13BrN2O5S3 — CID 57340183

IUPAC[2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate
SMILESNS(=O)(=O)OCc1csc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C16H13BrN2O5S3/c17-12-3-7-15(8-4-12)26(20,21)14-5-1-11(2-6-14)16-19-13(10-25-16)9-24-27(18,22)23/h1-8,10H,9H2,(H2,18,22,23)
InChIKeyBFZUMLKETMVSEH-UHFFFAOYSA-N
MW489.39 g/mol
LogP3.13
Rot. Bonds6

About [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate

[2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate (PubChem CID 57340183) has the molecular formula C16H13BrN2O5S3 and a molecular weight of 489.39 g/mol. Its IUPAC name is [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate.

Molecular Properties

Compound Name[2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate
PubChem CID57340183
Molecular FormulaC16H13BrN2O5S3
Molecular Weight489.39 g/mol
Exact Mass487.92
IUPAC Name[2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate
SMILESNS(=O)(=O)OCc1csc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)n1
InChIInChI=1S/C16H13BrN2O5S3/c17-12-3-7-15(8-4-12)26(20,21)14-5-1-11(2-6-14)16-19-13(10-25-16)9-24-27(18,22)23/h1-8,10H,9H2,(H2,18,22,23)
InChIKeyBFZUMLKETMVSEH-UHFFFAOYSA-N
XLogP3.13
TPSA116.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.39
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate?
The IUPAC name of [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate (CID 57340183) is [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate.
What is the SMILES notation for [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate?
The canonical SMILES for [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate is NS(=O)(=O)OCc1csc(-c2ccc(S(=O)(=O)c3ccc(Br)cc3)cc2)n1.
What is the InChIKey of [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate?
The InChIKey is BFZUMLKETMVSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5S3/c17-12-3-7-15(8-4-12)26(20,21)14-5-1-11(2-6-14)16-19-13(10-25-16)9-24-27(18,22)23/h1-8,10H,9H2,(H2,18,22,23).
What are the key properties of [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate?
[2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate has a molecular weight of 489.39 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(4-bromophenyl)sulfonylphenyl]-1,3-thiazol-4-yl]methyl sulfamate is sourced from PubChem (CID 57340183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).