N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide

C23H22FN5O3S — CID 163246901

IUPACN-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccccc2F)nc(N(C)S(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C23H22FN5O3S/c1-15-8-7-9-16(2)22(15)19-12-21(32-20-11-6-5-10-18(20)24)27-23(26-19)29(4)33(30,31)17-13-25-28(3)14-17/h5-14H,1-4H3
InChIKeyLWWQJUYYTHPGEN-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.25
Rot. Bonds6

About N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide

N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide (PubChem CID 163246901) has the molecular formula C23H22FN5O3S and a molecular weight of 467.53 g/mol. Its IUPAC name is N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide
PubChem CID163246901
Molecular FormulaC23H22FN5O3S
Molecular Weight467.53 g/mol
Exact Mass467.14
IUPAC NameN-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide
SMILESCc1cccc(C)c1-c1cc(Oc2ccccc2F)nc(N(C)S(=O)(=O)c2cnn(C)c2)n1
InChIInChI=1S/C23H22FN5O3S/c1-15-8-7-9-16(2)22(15)19-12-21(32-20-11-6-5-10-18(20)24)27-23(26-19)29(4)33(30,31)17-13-25-28(3)14-17/h5-14H,1-4H3
InChIKeyLWWQJUYYTHPGEN-UHFFFAOYSA-N
XLogP4.25
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide (CID 163246901) is N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide is Cc1cccc(C)c1-c1cc(Oc2ccccc2F)nc(N(C)S(=O)(=O)c2cnn(C)c2)n1.
What is the InChIKey of N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide?
The InChIKey is LWWQJUYYTHPGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3S/c1-15-8-7-9-16(2)22(15)19-12-21(32-20-11-6-5-10-18(20)24)27-23(26-19)29(4)33(30,31)17-13-25-28(3)14-17/h5-14H,1-4H3.
What are the key properties of N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide?
N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide has a molecular weight of 467.53 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethylphenyl)-6-(2-fluorophenoxy)pyrimidin-2-yl]-N,1-dimethylpyrazole-4-sulfonamide is sourced from PubChem (CID 163246901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).