N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide

C21H18BrN5O4S2 — CID 11017071

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C21H18BrN5O4S2/c1-14-4-6-15(7-5-14)18-19(27-33(28,29)17-3-2-10-32-17)25-13-26-20(18)30-8-9-31-21-23-11-16(22)12-24-21/h2-7,10-13H,8-9H2,1H3,(H,25,26,27)
InChIKeyURTNSLRZPSFZHX-UHFFFAOYSA-N
MW548.44 g/mol
LogP4.32
Rot. Bonds9

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide (PubChem CID 11017071) has the molecular formula C21H18BrN5O4S2 and a molecular weight of 548.44 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide
PubChem CID11017071
Molecular FormulaC21H18BrN5O4S2
Molecular Weight548.44 g/mol
Exact Mass547.00
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide
SMILESCc1ccc(-c2c(NS(=O)(=O)c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1
InChIInChI=1S/C21H18BrN5O4S2/c1-14-4-6-15(7-5-14)18-19(27-33(28,29)17-3-2-10-32-17)25-13-26-20(18)30-8-9-31-21-23-11-16(22)12-24-21/h2-7,10-13H,8-9H2,1H3,(H,25,26,27)
InChIKeyURTNSLRZPSFZHX-UHFFFAOYSA-N
XLogP4.32
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide (CID 11017071) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide is Cc1ccc(-c2c(NS(=O)(=O)c3cccs3)ncnc2OCCOc2ncc(Br)cn2)cc1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
The InChIKey is URTNSLRZPSFZHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O4S2/c1-14-4-6-15(7-5-14)18-19(27-33(28,29)17-3-2-10-32-17)25-13-26-20(18)30-8-9-31-21-23-11-16(22)12-24-21/h2-7,10-13H,8-9H2,1H3,(H,25,26,27).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide has a molecular weight of 548.44 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-methylphenyl)pyrimidin-4-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 11017071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).