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

C20H17BrN4O2S3 — CID 155547855

IUPACN-(2-bromo-4-methylphenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c(Br)c1
InChIInChI=1S/C20H17BrN4O2S3/c1-12-4-5-15(14(21)9-12)24-19-18-13-6-7-25(30(26,27)17-3-2-8-28-17)10-16(13)29-20(18)23-11-22-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23,24)
InChIKeyPHLAXXVCSVHAID-UHFFFAOYSA-N
MW521.49 g/mol
LogP5.31
Rot. Bonds4

About N-(2-bromo-4-methylphenyl)-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-methylphenyl)-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 155547855) has the molecular formula C20H17BrN4O2S3 and a molecular weight of 521.49 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-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-methylphenyl)-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 CID155547855
Molecular FormulaC20H17BrN4O2S3
Molecular Weight521.49 g/mol
Exact Mass519.97
IUPAC NameN-(2-bromo-4-methylphenyl)-11-thiophen-2-ylsulfonyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
SMILESCc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c(Br)c1
InChIInChI=1S/C20H17BrN4O2S3/c1-12-4-5-15(14(21)9-12)24-19-18-13-6-7-25(30(26,27)17-3-2-8-28-17)10-16(13)29-20(18)23-11-22-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23,24)
InChIKeyPHLAXXVCSVHAID-UHFFFAOYSA-N
XLogP5.31
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(2-bromo-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 155547855) is N-(2-bromo-4-methylphenyl)-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-methylphenyl)-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-methylphenyl)-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 Cc1ccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2cccs2)C4)c(Br)c1.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-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 PHLAXXVCSVHAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN4O2S3/c1-12-4-5-15(14(21)9-12)24-19-18-13-6-7-25(30(26,27)17-3-2-8-28-17)10-16(13)29-20(18)23-11-22-19/h2-5,8-9,11H,6-7,10H2,1H3,(H,22,23,24).
What are the key properties of N-(2-bromo-4-methylphenyl)-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-methylphenyl)-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 521.49 g/mol, XLogP of 5.31, 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-methylphenyl)-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 155547855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).