2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

C25H21ClFN3O3S — CID 170395186

IUPAC2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1-c1cc(Oc2ccccc2F)nc(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C25H21ClFN3O3S/c1-16(2)17-9-3-4-10-18(17)21-15-24(33-22-13-7-6-12-20(22)27)29-25(28-21)30-34(31,32)23-14-8-5-11-19(23)26/h3-16H,1-2H3,(H,28,29,30)
InChIKeyROIQJXRZRKAYOU-UHFFFAOYSA-N
MW497.98 g/mol
LogP6.65
Rot. Bonds7

About 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide

2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (PubChem CID 170395186) has the molecular formula C25H21ClFN3O3S and a molecular weight of 497.98 g/mol. Its IUPAC name is 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
PubChem CID170395186
Molecular FormulaC25H21ClFN3O3S
Molecular Weight497.98 g/mol
Exact Mass497.10
IUPAC Name2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
SMILESCC(C)c1ccccc1-c1cc(Oc2ccccc2F)nc(NS(=O)(=O)c2ccccc2Cl)n1
InChIInChI=1S/C25H21ClFN3O3S/c1-16(2)17-9-3-4-10-18(17)21-15-24(33-22-13-7-6-12-20(22)27)29-25(28-21)30-34(31,32)23-14-8-5-11-19(23)26/h3-16H,1-2H3,(H,28,29,30)
InChIKeyROIQJXRZRKAYOU-UHFFFAOYSA-N
XLogP6.65
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.98
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-aminophenyl)sulfanyl-4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-amine
CID 163246939
3-amino-N-[4-(4-chlorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170392697
N-[4-(2-chloro-6-methylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
CID 163247143
3-amino-N-[4-[2-chloro-5-(4-methylpiperazin-1-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247457
3-amino-N-[4-[4-chloro-3-(1-methylpiperidin-4-yl)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247280
3-amino-N-[4-(2-piperidin-3-ylphenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 170397168
3-amino-N-[4-[3-(dimethylamino)phenoxy]-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247259
3-amino-N-[4-(2-methylphenoxy)-6-(2-methylphenyl)pyrimidin-2-yl]benzenesulfonamide
CID 163247404
1-[4-chloro-6-(2,4-dichlorophenoxy)pyrimidin-2-yl]-3-(2-chlorophenyl)sulfonylurea
CID 14724296
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-5-fluorobenzenesulfonamide
CID 86790541
N-(5-amino-1,2,4-thiadiazol-3-yl)-2-chlorobenzenesulfonamide
CID 3395522
N-[4-(5-fluoro-2-pyridinyl)-6-phenoxypyrimidin-2-yl]benzenesulfonamide
CID 170394328

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide (CID 170395186) is 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is CC(C)c1ccccc1-c1cc(Oc2ccccc2F)nc(NS(=O)(=O)c2ccccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
The InChIKey is ROIQJXRZRKAYOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFN3O3S/c1-16(2)17-9-3-4-10-18(17)21-15-24(33-22-13-7-6-12-20(22)27)29-25(28-21)30-34(31,32)23-14-8-5-11-19(23)26/h3-16H,1-2H3,(H,28,29,30).
What are the key properties of 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide?
2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide has a molecular weight of 497.98 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-(2-fluorophenoxy)-6-(2-propan-2-ylphenyl)pyrimidin-2-yl]benzenesulfonamide is sourced from PubChem (CID 170395186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).