N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide

C20H22BrN5O4S2 — CID 10196384

IUPACN-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN5O4S2/c1-3-10-32(27,28)26-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)29-8-9-30-20-22-11-16(31-2)12-23-20/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,25,26)
InChIKeyOLLFRCFQYOKNBX-UHFFFAOYSA-N
MW540.47 g/mol
LogP4.03
Rot. Bonds11

About N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide

N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide (PubChem CID 10196384) has the molecular formula C20H22BrN5O4S2 and a molecular weight of 540.47 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
PubChem CID10196384
Molecular FormulaC20H22BrN5O4S2
Molecular Weight540.47 g/mol
Exact Mass539.03
IUPAC NameN-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C20H22BrN5O4S2/c1-3-10-32(27,28)26-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)29-8-9-30-20-22-11-16(31-2)12-23-20/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,25,26)
InChIKeyOLLFRCFQYOKNBX-UHFFFAOYSA-N
XLogP4.03
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.47
LogP ≤ 54.03
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-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
The IUPAC name of N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide (CID 10196384) is N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
The canonical SMILES for N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(SC)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
The InChIKey is OLLFRCFQYOKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O4S2/c1-3-10-32(27,28)26-18-17(14-4-6-15(21)7-5-14)19(25-13-24-18)29-8-9-30-20-22-11-16(31-2)12-23-20/h4-7,11-13H,3,8-10H2,1-2H3,(H,24,25,26).
What are the key properties of N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide?
N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide has a molecular weight of 540.47 g/mol, XLogP of 4.03, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-6-[2-(5-methylsulfanylpyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]propane-1-sulfonamide is sourced from PubChem (CID 10196384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).