N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide

C26H21N5O2S — CID 91297277

IUPACN-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2ccncc2)n1
InChIInChI=1S/C26H21N5O2S/c1-18-6-8-22(31-34(32,33)23-9-7-19-4-2-3-5-21(19)16-23)17-25(18)30-26-28-15-12-24(29-26)20-10-13-27-14-11-20/h2-17,31H,1H3,(H,28,29,30)
InChIKeyQZFXTFXHAIEHOG-UHFFFAOYSA-N
MW467.55 g/mol
LogP5.54
Rot. Bonds6

About N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide

N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide (PubChem CID 91297277) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide.

Molecular Properties

Compound NameN-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide
PubChem CID91297277
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC NameN-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide
SMILESCc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2ccncc2)n1
InChIInChI=1S/C26H21N5O2S/c1-18-6-8-22(31-34(32,33)23-9-7-19-4-2-3-5-21(19)16-23)17-25(18)30-26-28-15-12-24(29-26)20-10-13-27-14-11-20/h2-17,31H,1H3,(H,28,29,30)
InChIKeyQZFXTFXHAIEHOG-UHFFFAOYSA-N
XLogP5.54
TPSA96.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.55
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide?
The IUPAC name of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide (CID 91297277) is N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide.
What is the SMILES notation for N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide?
The canonical SMILES for N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide is Cc1ccc(NS(=O)(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2ccncc2)n1.
What is the InChIKey of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide?
The InChIKey is QZFXTFXHAIEHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c1-18-6-8-22(31-34(32,33)23-9-7-19-4-2-3-5-21(19)16-23)17-25(18)30-26-28-15-12-24(29-26)20-10-13-27-14-11-20/h2-17,31H,1H3,(H,28,29,30).
What are the key properties of N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide?
N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide has a molecular weight of 467.55 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-3-[(4-pyridin-4-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-sulfonamide is sourced from PubChem (CID 91297277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).