4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

C13H11BrN4O2S2 — CID 156539093

IUPAC4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ncnc3scc(Br)c23)cc1
InChIInChI=1S/C13H11BrN4O2S2/c14-10-6-21-13-11(10)12(17-7-18-13)16-5-8-1-3-9(4-2-8)22(15,19)20/h1-4,6-7H,5H2,(H2,15,19,20)(H,16,17,18)
InChIKeyZYOGRJYKJFHOGM-UHFFFAOYSA-N
MW399.30 g/mol
LogP2.71
Rot. Bonds4

About 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide

4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (PubChem CID 156539093) has the molecular formula C13H11BrN4O2S2 and a molecular weight of 399.30 g/mol. Its IUPAC name is 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
PubChem CID156539093
Molecular FormulaC13H11BrN4O2S2
Molecular Weight399.30 g/mol
Exact Mass397.95
IUPAC Name4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CNc2ncnc3scc(Br)c23)cc1
InChIInChI=1S/C13H11BrN4O2S2/c14-10-6-21-13-11(10)12(17-7-18-13)16-5-8-1-3-9(4-2-8)22(15,19)20/h1-4,6-7H,5H2,(H2,15,19,20)(H,16,17,18)
InChIKeyZYOGRJYKJFHOGM-UHFFFAOYSA-N
XLogP2.71
TPSA97.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.30
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The IUPAC name of 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide (CID 156539093) is 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CNc2ncnc3scc(Br)c23)cc1.
What is the InChIKey of 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
The InChIKey is ZYOGRJYKJFHOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4O2S2/c14-10-6-21-13-11(10)12(17-7-18-13)16-5-8-1-3-9(4-2-8)22(15,19)20/h1-4,6-7H,5H2,(H2,15,19,20)(H,16,17,18).
What are the key properties of 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide?
4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide has a molecular weight of 399.30 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(5-bromothieno[2,3-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide is sourced from PubChem (CID 156539093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).