4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C17H16FN5O2S — CID 6539017

IUPAC4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIInChI=1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyAZHXFKCTCUPFGL-UHFFFAOYSA-N
MW373.41 g/mol
LogP3.06
Rot. Bonds5

About 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide

4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 6539017) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID6539017
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1
InChIInChI=1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyAZHXFKCTCUPFGL-UHFFFAOYSA-N
XLogP3.06
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 6539017) is 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide is Cc1ccc(F)c(Nc2ccnc(Nc3ccc(S(N)(=O)=O)cc3)n2)c1.
What is the InChIKey of 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is AZHXFKCTCUPFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-11-2-7-14(18)15(10-11)22-16-8-9-20-17(23-16)21-12-3-5-13(6-4-12)26(19,24)25/h2-10H,1H3,(H2,19,24,25)(H2,20,21,22,23).
What are the key properties of 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 373.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-fluoro-5-methylanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 6539017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).