4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide

C19H14Cl2N6O3S — CID 71716860

IUPAC4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H14Cl2N6O3S/c20-11-1-3-16(13(7-11)14-9-25-26-19(14)22)30-17-4-2-12(8-15(17)21)31(28,29)27-18-5-6-23-10-24-18/h1-10H,(H3,22,25,26)(H,23,24,27)
InChIKeyPCOATTRQWSNZNN-UHFFFAOYSA-N
MW477.33 g/mol
LogP4.35
Rot. Bonds6

About 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide

4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71716860) has the molecular formula C19H14Cl2N6O3S and a molecular weight of 477.33 g/mol. Its IUPAC name is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71716860
Molecular FormulaC19H14Cl2N6O3S
Molecular Weight477.33 g/mol
Exact Mass476.02
IUPAC Name4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide
SMILESNc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl
InChIInChI=1S/C19H14Cl2N6O3S/c20-11-1-3-16(13(7-11)14-9-25-26-19(14)22)30-17-4-2-12(8-15(17)21)31(28,29)27-18-5-6-23-10-24-18/h1-10H,(H3,22,25,26)(H,23,24,27)
InChIKeyPCOATTRQWSNZNN-UHFFFAOYSA-N
XLogP4.35
TPSA135.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.33
LogP ≤ 54.35
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]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide (CID 71716860) is 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide is Nc1[nH]ncc1-c1cc(Cl)ccc1Oc1ccc(S(=O)(=O)Nc2ccncn2)cc1Cl.
What is the InChIKey of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is PCOATTRQWSNZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14Cl2N6O3S/c20-11-1-3-16(13(7-11)14-9-25-26-19(14)22)30-17-4-2-12(8-15(17)21)31(28,29)27-18-5-6-23-10-24-18/h1-10H,(H3,22,25,26)(H,23,24,27).
What are the key properties of 4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide?
4-[2-(5-amino-1H-pyrazol-4-yl)-4-chlorophenoxy]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 477.33 g/mol, XLogP of 4.35, 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]-3-chloro-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71716860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).