2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

C23H22ClN5O2S2 — CID 156784282

IUPAC2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3sccc23)cc1
InChIInChI=1S/C23H22ClN5O2S2/c1-16-2-6-18(7-3-16)25-21-20-10-15-32-22(20)27-23(26-21)28-11-13-29(14-12-28)33(30,31)19-8-4-17(24)5-9-19/h2-10,15H,11-14H2,1H3,(H,25,26,27)
InChIKeyKIRKNFKHSFQAIM-UHFFFAOYSA-N
MW500.05 g/mol
LogP4.91
Rot. Bonds5

About 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine

2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 156784282) has the molecular formula C23H22ClN5O2S2 and a molecular weight of 500.05 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID156784282
Molecular FormulaC23H22ClN5O2S2
Molecular Weight500.05 g/mol
Exact Mass499.09
IUPAC Name2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3sccc23)cc1
InChIInChI=1S/C23H22ClN5O2S2/c1-16-2-6-18(7-3-16)25-21-20-10-15-32-22(20)27-23(26-21)28-11-13-29(14-12-28)33(30,31)19-8-4-17(24)5-9-19/h2-10,15H,11-14H2,1H3,(H,25,26,27)
InChIKeyKIRKNFKHSFQAIM-UHFFFAOYSA-N
XLogP4.91
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.05
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 156784282) is 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(Nc2nc(N3CCN(S(=O)(=O)c4ccc(Cl)cc4)CC3)nc3sccc23)cc1.
What is the InChIKey of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is KIRKNFKHSFQAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S2/c1-16-2-6-18(7-3-16)25-21-20-10-15-32-22(20)27-23(26-21)28-11-13-29(14-12-28)33(30,31)19-8-4-17(24)5-9-19/h2-10,15H,11-14H2,1H3,(H,25,26,27).
What are the key properties of 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine?
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 500.05 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 156784282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).