N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

C24H19BrClN5O4S — CID 67014664

IUPACN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(C=Cc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19BrClN5O4S/c25-19-14-27-24(28-15-19)35-12-11-34-23-21(18-6-8-20(26)9-7-18)22(29-16-30-23)31-36(32,33)13-10-17-4-2-1-3-5-17/h1-10,13-16H,11-12H2,(H,29,30,31)
InChIKeyIWCSITMDGRHZDA-UHFFFAOYSA-N
MW588.87 g/mol
LogP5.22
Rot. Bonds10

About N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide

N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide (PubChem CID 67014664) has the molecular formula C24H19BrClN5O4S and a molecular weight of 588.87 g/mol. Its IUPAC name is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide.

Molecular Properties

Compound NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
PubChem CID67014664
Molecular FormulaC24H19BrClN5O4S
Molecular Weight588.87 g/mol
Exact Mass587.00
IUPAC NameN-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide
SMILESO=S(=O)(C=Cc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1
InChIInChI=1S/C24H19BrClN5O4S/c25-19-14-27-24(28-15-19)35-12-11-34-23-21(18-6-8-20(26)9-7-18)22(29-16-30-23)31-36(32,33)13-10-17-4-2-1-3-5-17/h1-10,13-16H,11-12H2,(H,29,30,31)
InChIKeyIWCSITMDGRHZDA-UHFFFAOYSA-N
XLogP5.22
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 55.22
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-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The IUPAC name of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide (CID 67014664) is N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide.
What is the SMILES notation for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The canonical SMILES for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide is O=S(=O)(C=Cc1ccccc1)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Cl)cc1.
What is the InChIKey of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
The InChIKey is IWCSITMDGRHZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrClN5O4S/c25-19-14-27-24(28-15-19)35-12-11-34-23-21(18-6-8-20(26)9-7-18)22(29-16-30-23)31-36(32,33)13-10-17-4-2-1-3-5-17/h1-10,13-16H,11-12H2,(H,29,30,31).
What are the key properties of N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide?
N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide has a molecular weight of 588.87 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[2-(5-bromopyrimidin-2-yl)oxyethoxy]-5-(4-chlorophenyl)pyrimidin-4-yl]-2-phenylethenesulfonamide is sourced from PubChem (CID 67014664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).