3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide

C23H25N5O4S2 — CID 16663033

IUPAC3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1
InChIInChI=1S/C23H25N5O4S2/c24-34(31,32)22-3-1-2-17(14-22)4-5-18-15-26-23(27-16-18)28-19-6-8-20(9-7-19)33(29,30)21-10-12-25-13-11-21/h1-9,14-16,21,25H,10-13H2,(H2,24,31,32)(H,26,27,28)/b5-4+
InChIKeyBSDDABOVZZKKLF-SNAWJCMRSA-N
MW499.62 g/mol
LogP2.56
Rot. Bonds7

About 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide

3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide (PubChem CID 16663033) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide
PubChem CID16663033
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC Name3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1
InChIInChI=1S/C23H25N5O4S2/c24-34(31,32)22-3-1-2-17(14-22)4-5-18-15-26-23(27-16-18)28-19-6-8-20(9-7-19)33(29,30)21-10-12-25-13-11-21/h1-9,14-16,21,25H,10-13H2,(H2,24,31,32)(H,26,27,28)/b5-4+
InChIKeyBSDDABOVZZKKLF-SNAWJCMRSA-N
XLogP2.56
TPSA144.14 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The IUPAC name of 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide (CID 16663033) is 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide.
What is the SMILES notation for 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The canonical SMILES for 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide is NS(=O)(=O)c1cccc(/C=C/c2cnc(Nc3ccc(S(=O)(=O)C4CCNCC4)cc3)nc2)c1.
What is the InChIKey of 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide?
The InChIKey is BSDDABOVZZKKLF-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c24-34(31,32)22-3-1-2-17(14-22)4-5-18-15-26-23(27-16-18)28-19-6-8-20(9-7-19)33(29,30)21-10-12-25-13-11-21/h1-9,14-16,21,25H,10-13H2,(H2,24,31,32)(H,26,27,28)/b5-4+.
What are the key properties of 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide?
3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide has a molecular weight of 499.62 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-(4-piperidin-4-ylsulfonylanilino)pyrimidin-5-yl]ethenyl]benzenesulfonamide is sourced from PubChem (CID 16663033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).