4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

C25H20N6O3S2 — CID 134134683

IUPAC4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNc1ccccc1Oc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIInChI=1S/C25H20N6O3S2/c26-21-3-1-2-4-23(21)34-19-9-5-17(6-10-19)22-13-14-27-24(30-22)29-18-7-11-20(12-8-18)36(32,33)31-25-28-15-16-35-25/h1-16H,26H2,(H,28,31)(H,27,29,30)
InChIKeyNKWVIUBWZHRWDM-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.52
Rot. Bonds8

About 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide

4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (PubChem CID 134134683) has the molecular formula C25H20N6O3S2 and a molecular weight of 516.61 g/mol. Its IUPAC name is 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
PubChem CID134134683
Molecular FormulaC25H20N6O3S2
Molecular Weight516.61 g/mol
Exact Mass516.10
IUPAC Name4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
SMILESNc1ccccc1Oc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1
InChIInChI=1S/C25H20N6O3S2/c26-21-3-1-2-4-23(21)34-19-9-5-17(6-10-19)22-13-14-27-24(30-22)29-18-7-11-20(12-8-18)36(32,33)31-25-28-15-16-35-25/h1-16H,26H2,(H,28,31)(H,27,29,30)
InChIKeyNKWVIUBWZHRWDM-UHFFFAOYSA-N
XLogP5.52
TPSA132.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide (CID 134134683) is 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is Nc1ccccc1Oc1ccc(-c2ccnc(Nc3ccc(S(=O)(=O)Nc4nccs4)cc3)n2)cc1.
What is the InChIKey of 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
The InChIKey is NKWVIUBWZHRWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N6O3S2/c26-21-3-1-2-4-23(21)34-19-9-5-17(6-10-19)22-13-14-27-24(30-22)29-18-7-11-20(12-8-18)36(32,33)31-25-28-15-16-35-25/h1-16H,26H2,(H,28,31)(H,27,29,30).
What are the key properties of 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide?
4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide has a molecular weight of 516.61 g/mol, XLogP of 5.52, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[4-(2-aminophenoxy)phenyl]pyrimidin-2-yl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 134134683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).