N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide

C18H17Br2N5O4S — CID 10152999

IUPACN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H17Br2N5O4S/c1-2-30(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)28-7-8-29-18-21-9-14(20)10-22-18/h3-6,9-11H,2,7-8H2,1H3,(H,23,24,25)
InChIKeyUOAMFKUSJGXAJT-UHFFFAOYSA-N
MW559.24 g/mol
LogP3.68
Rot. Bonds9

About N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide

N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide (PubChem CID 10152999) has the molecular formula C18H17Br2N5O4S and a molecular weight of 559.24 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
PubChem CID10152999
Molecular FormulaC18H17Br2N5O4S
Molecular Weight559.24 g/mol
Exact Mass556.94
IUPAC NameN-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIInChI=1S/C18H17Br2N5O4S/c1-2-30(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)28-7-8-29-18-21-9-14(20)10-22-18/h3-6,9-11H,2,7-8H2,1H3,(H,23,24,25)
InChIKeyUOAMFKUSJGXAJT-UHFFFAOYSA-N
XLogP3.68
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.24
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
The IUPAC name of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide (CID 10152999) is N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide is CCS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1.
What is the InChIKey of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
The InChIKey is UOAMFKUSJGXAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Br2N5O4S/c1-2-30(26,27)25-16-15(12-3-5-13(19)6-4-12)17(24-11-23-16)28-7-8-29-18-21-9-14(20)10-22-18/h3-6,9-11H,2,7-8H2,1H3,(H,23,24,25).
What are the key properties of N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide?
N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide has a molecular weight of 559.24 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 10152999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).