N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine

C23H19ClN4O2S — CID 58396237

IUPACN-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine
SMILESCc1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C23H19ClN4O2S/c1-16-4-5-17(14-31(29,30)19-8-6-18(24)7-9-19)13-22(16)28-23-20(3-2-11-26-23)21-10-12-25-15-27-21/h2-13,15H,14H2,1H3,(H,26,28)
InChIKeyZRJWBRQQMVNEJU-UHFFFAOYSA-N
MW450.95 g/mol
LogP5.22
Rot. Bonds6

About N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine

N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine (PubChem CID 58396237) has the molecular formula C23H19ClN4O2S and a molecular weight of 450.95 g/mol. Its IUPAC name is N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine.

Molecular Properties

Compound NameN-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine
PubChem CID58396237
Molecular FormulaC23H19ClN4O2S
Molecular Weight450.95 g/mol
Exact Mass450.09
IUPAC NameN-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine
SMILESCc1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C23H19ClN4O2S/c1-16-4-5-17(14-31(29,30)19-8-6-18(24)7-9-19)13-22(16)28-23-20(3-2-11-26-23)21-10-12-25-15-27-21/h2-13,15H,14H2,1H3,(H,26,28)
InChIKeyZRJWBRQQMVNEJU-UHFFFAOYSA-N
XLogP5.22
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.95
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine?
The IUPAC name of N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine (CID 58396237) is N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine.
What is the SMILES notation for N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine?
The canonical SMILES for N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine is Cc1ccc(CS(=O)(=O)c2ccc(Cl)cc2)cc1Nc1ncccc1-c1ccncn1.
What is the InChIKey of N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine?
The InChIKey is ZRJWBRQQMVNEJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O2S/c1-16-4-5-17(14-31(29,30)19-8-6-18(24)7-9-19)13-22(16)28-23-20(3-2-11-26-23)21-10-12-25-15-27-21/h2-13,15H,14H2,1H3,(H,26,28).
What are the key properties of N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine?
N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine has a molecular weight of 450.95 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(4-chlorophenyl)sulfonylmethyl]-2-methylphenyl]-3-pyrimidin-4-ylpyridin-2-amine is sourced from PubChem (CID 58396237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).