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

C19H13Cl2N5O3S — CID 71717480

IUPAC3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C19H13Cl2N5O3S/c20-12-1-3-17(14(9-12)16-5-8-24-25-16)29-18-4-2-13(10-15(18)21)30(27,28)26-19-6-7-22-11-23-19/h1-11H,(H,24,25)(H,22,23,26)
InChIKeyPEITWXZUQVUAQP-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.77
Rot. Bonds6

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

3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 71717480) has the molecular formula C19H13Cl2N5O3S and a molecular weight of 462.32 g/mol. Its IUPAC name is 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID71717480
Molecular FormulaC19H13Cl2N5O3S
Molecular Weight462.32 g/mol
Exact Mass461.01
IUPAC Name3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESO=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1
InChIInChI=1S/C19H13Cl2N5O3S/c20-12-1-3-17(14(9-12)16-5-8-24-25-16)29-18-4-2-13(10-15(18)21)30(27,28)26-19-6-7-22-11-23-19/h1-11H,(H,24,25)(H,22,23,26)
InChIKeyPEITWXZUQVUAQP-UHFFFAOYSA-N
XLogP4.77
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide (CID 71717480) is 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide is O=S(=O)(Nc1ccncn1)c1ccc(Oc2ccc(Cl)cc2-c2ccn[nH]2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is PEITWXZUQVUAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2N5O3S/c20-12-1-3-17(14(9-12)16-5-8-24-25-16)29-18-4-2-13(10-15(18)21)30(27,28)26-19-6-7-22-11-23-19/h1-11H,(H,24,25)(H,22,23,26).
What are the key properties of 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide?
3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 462.32 g/mol, XLogP of 4.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-chloro-2-(1H-pyrazol-5-yl)phenoxy]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 71717480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).