N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide

C23H22ClN5O5S2 — CID 10230885

IUPACN-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)CCc3cccs3)c2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C23H22ClN5O5S2/c1-32-18-13-25-23(26-14-18)34-10-9-33-22-20(16-4-6-17(24)7-5-16)21(27-15-28-22)29-36(30,31)12-8-19-3-2-11-35-19/h2-7,11,13-15H,8-10,12H2,1H3,(H,27,28,29)
InChIKeyNXGRSEAXZLFVEA-UHFFFAOYSA-N
MW548.05 g/mol
LogP4.10
Rot. Bonds12

About N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide

N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide (PubChem CID 10230885) has the molecular formula C23H22ClN5O5S2 and a molecular weight of 548.05 g/mol. Its IUPAC name is N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide.

Molecular Properties

Compound NameN-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide
PubChem CID10230885
Molecular FormulaC23H22ClN5O5S2
Molecular Weight548.05 g/mol
Exact Mass547.08
IUPAC NameN-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide
SMILESCOc1cnc(OCCOc2ncnc(NS(=O)(=O)CCc3cccs3)c2-c2ccc(Cl)cc2)nc1
InChIInChI=1S/C23H22ClN5O5S2/c1-32-18-13-25-23(26-14-18)34-10-9-33-22-20(16-4-6-17(24)7-5-16)21(27-15-28-22)29-36(30,31)12-8-19-3-2-11-35-19/h2-7,11,13-15H,8-10,12H2,1H3,(H,27,28,29)
InChIKeyNXGRSEAXZLFVEA-UHFFFAOYSA-N
XLogP4.10
TPSA125.42 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.05
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide?
The IUPAC name of N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide (CID 10230885) is N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide.
What is the SMILES notation for N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide?
The canonical SMILES for N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide is COc1cnc(OCCOc2ncnc(NS(=O)(=O)CCc3cccs3)c2-c2ccc(Cl)cc2)nc1.
What is the InChIKey of N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide?
The InChIKey is NXGRSEAXZLFVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O5S2/c1-32-18-13-25-23(26-14-18)34-10-9-33-22-20(16-4-6-17(24)7-5-16)21(27-15-28-22)29-36(30,31)12-8-19-3-2-11-35-19/h2-7,11,13-15H,8-10,12H2,1H3,(H,27,28,29).
What are the key properties of N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide?
N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide has a molecular weight of 548.05 g/mol, XLogP of 4.10, 12 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-chlorophenyl)-6-[2-(5-methoxypyrimidin-2-yl)oxyethoxy]pyrimidin-4-yl]-2-thiophen-2-ylethanesulfonamide is sourced from PubChem (CID 10230885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).