4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide

C19H13Cl2FN6O3S — CID 71717504

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncccn2)cc1Cl
InChIInChI=1S/C19H13Cl2FN6O3S/c20-10-2-3-15(11(6-10)12-9-26-27-18(12)23)31-16-8-14(22)17(7-13(16)21)32(29,30)28-19-24-4-1-5-25-19/h1-9H,(H3,23,26,27)(H,24,25,28)
InChIKeyOXUSVOQQZPDUAW-UHFFFAOYSA-N
MW495.32 g/mol
LogP4.49
Rot. Bonds6

About 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (PubChem CID 71717504) has the molecular formula C19H13Cl2FN6O3S and a molecular weight of 495.32 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
PubChem CID71717504
Molecular FormulaC19H13Cl2FN6O3S
Molecular Weight495.32 g/mol
Exact Mass494.01
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncccn2)cc1Cl
InChIInChI=1S/C19H13Cl2FN6O3S/c20-10-2-3-15(11(6-10)12-9-26-27-18(12)23)31-16-8-14(22)17(7-13(16)21)32(29,30)28-19-24-4-1-5-25-19/h1-9H,(H3,23,26,27)(H,24,25,28)
InChIKeyOXUSVOQQZPDUAW-UHFFFAOYSA-N
XLogP4.49
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.32
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide (CID 71717504) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1cc(F)c(S(=O)(=O)Nc2ncccn2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
The InChIKey is OXUSVOQQZPDUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2FN6O3S/c20-10-2-3-15(11(6-10)12-9-26-27-18(12)23)31-16-8-14(22)17(7-13(16)21)32(29,30)28-19-24-4-1-5-25-19/h1-9H,(H3,23,26,27)(H,24,25,28).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide has a molecular weight of 495.32 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-5-chloro-2-fluoro-N-pyrimidin-2-ylbenzenesulfonamide is sourced from PubChem (CID 71717504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).