4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C25H23ClN6O4S — CID 58215195

IUPAC4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)C(=O)C1)n1ccc2ccc(Cl)cc21
InChIInChI=1S/C25H23ClN6O4S/c1-17(31-11-9-18-2-3-19(26)14-22(18)31)25(34)30-12-13-32(24(33)15-30)20-4-6-21(7-5-20)37(35,36)29-23-8-10-27-16-28-23/h2-11,14,16-17H,12-13,15H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyMEOBGLRENXOWAL-KRWDZBQOSA-N
MW539.02 g/mol
LogP3.32
Rot. Bonds6

About 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 58215195) has the molecular formula C25H23ClN6O4S and a molecular weight of 539.02 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID58215195
Molecular FormulaC25H23ClN6O4S
Molecular Weight539.02 g/mol
Exact Mass538.12
IUPAC Name4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)C(=O)C1)n1ccc2ccc(Cl)cc21
InChIInChI=1S/C25H23ClN6O4S/c1-17(31-11-9-18-2-3-19(26)14-22(18)31)25(34)30-12-13-32(24(33)15-30)20-4-6-21(7-5-20)37(35,36)29-23-8-10-27-16-28-23/h2-11,14,16-17H,12-13,15H2,1H3,(H,27,28,29)/t17-/m0/s1
InChIKeyMEOBGLRENXOWAL-KRWDZBQOSA-N
XLogP3.32
TPSA117.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.02
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 58215195) is 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)C(=O)C1)n1ccc2ccc(Cl)cc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is MEOBGLRENXOWAL-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H23ClN6O4S/c1-17(31-11-9-18-2-3-19(26)14-22(18)31)25(34)30-12-13-32(24(33)15-30)20-4-6-21(7-5-20)37(35,36)29-23-8-10-27-16-28-23/h2-11,14,16-17H,12-13,15H2,1H3,(H,27,28,29)/t17-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 539.02 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-chloroindol-1-yl)propanoyl]-2-oxopiperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 58215195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).