4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C17H13FN6O2S2 — CID 155511456

IUPAC4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C17H13FN6O2S2/c18-12-9-20-16(21-10-5-7-11(8-6-10)28(19,25)26)23-15(12)24-17-22-13-3-1-2-4-14(13)27-17/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyOSAUXJTUNJNKDY-UHFFFAOYSA-N
MW416.46 g/mol
LogP3.36
Rot. Bonds5

About 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 155511456) has the molecular formula C17H13FN6O2S2 and a molecular weight of 416.46 g/mol. Its IUPAC name is 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID155511456
Molecular FormulaC17H13FN6O2S2
Molecular Weight416.46 g/mol
Exact Mass416.05
IUPAC Name4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1
InChIInChI=1S/C17H13FN6O2S2/c18-12-9-20-16(21-10-5-7-11(8-6-10)28(19,25)26)23-15(12)24-17-22-13-3-1-2-4-14(13)27-17/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24)
InChIKeyOSAUXJTUNJNKDY-UHFFFAOYSA-N
XLogP3.36
TPSA122.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.46
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 155511456) is 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3nc4ccccc4s3)n2)cc1.
What is the InChIKey of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is OSAUXJTUNJNKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN6O2S2/c18-12-9-20-16(21-10-5-7-11(8-6-10)28(19,25)26)23-15(12)24-17-22-13-3-1-2-4-14(13)27-17/h1-9H,(H2,19,25,26)(H2,20,21,22,23,24).
What are the key properties of 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 416.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1,3-benzothiazol-2-ylamino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 155511456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).