4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

C16H13ClFN5O2S — CID 70702161

IUPAC4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClFN5O2S/c17-12-3-1-2-4-14(12)22-15-13(18)9-20-16(23-15)21-10-5-7-11(8-6-10)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyRAOIIZFWMFAGEK-UHFFFAOYSA-N
MW393.83 g/mol
LogP3.40
Rot. Bonds5

About 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 70702161) has the molecular formula C16H13ClFN5O2S and a molecular weight of 393.83 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID70702161
Molecular FormulaC16H13ClFN5O2S
Molecular Weight393.83 g/mol
Exact Mass393.05
IUPAC Name4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1
InChIInChI=1S/C16H13ClFN5O2S/c17-12-3-1-2-4-14(12)22-15-13(18)9-20-16(23-15)21-10-5-7-11(8-6-10)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyRAOIIZFWMFAGEK-UHFFFAOYSA-N
XLogP3.40
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide (CID 70702161) is 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccccc3Cl)n2)cc1.
What is the InChIKey of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is RAOIIZFWMFAGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClFN5O2S/c17-12-3-1-2-4-14(12)22-15-13(18)9-20-16(23-15)21-10-5-7-11(8-6-10)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 393.83 g/mol, XLogP of 3.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 70702161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).