N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

C19H14BrFN4O2S3 — CID 155555985

IUPACN-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESO=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4Br)c23)C1
InChIInChI=1S/C19H14BrFN4O2S3/c20-13-8-11(21)3-4-14(13)24-18-17-12-5-6-25(30(26,27)16-2-1-7-28-16)9-15(12)29-19(17)23-10-22-18/h1-4,7-8,10H,5-6,9H2,(H,22,23,24)
InChIKeyJFUJEQXAJSULHI-UHFFFAOYSA-N
MW525.45 g/mol
LogP5.14
Rot. Bonds4

About N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine

N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (PubChem CID 155555985) has the molecular formula C19H14BrFN4O2S3 and a molecular weight of 525.45 g/mol. Its IUPAC name is N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.

Molecular Properties

Compound NameN-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
PubChem CID155555985
Molecular FormulaC19H14BrFN4O2S3
Molecular Weight525.45 g/mol
Exact Mass523.94
IUPAC NameN-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESO=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4Br)c23)C1
InChIInChI=1S/C19H14BrFN4O2S3/c20-13-8-11(21)3-4-14(13)24-18-17-12-5-6-25(30(26,27)16-2-1-7-28-16)9-15(12)29-19(17)23-10-22-18/h1-4,7-8,10H,5-6,9H2,(H,22,23,24)
InChIKeyJFUJEQXAJSULHI-UHFFFAOYSA-N
XLogP5.14
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.45
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The IUPAC name of N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine (CID 155555985) is N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine.
What is the SMILES notation for N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The canonical SMILES for N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is O=S(=O)(c1cccs1)N1CCc2c(sc3ncnc(Nc4ccc(F)cc4Br)c23)C1.
What is the InChIKey of N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
The InChIKey is JFUJEQXAJSULHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN4O2S3/c20-13-8-11(21)3-4-14(13)24-18-17-12-5-6-25(30(26,27)16-2-1-7-28-16)9-15(12)29-19(17)23-10-22-18/h1-4,7-8,10H,5-6,9H2,(H,22,23,24).
What are the key properties of N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine?
N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine has a molecular weight of 525.45 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-fluorophenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine is sourced from PubChem (CID 155555985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).