3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

C16H13F2N5O2S — CID 25138034

IUPAC3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C16H13F2N5O2S/c17-10-4-5-14(13(18)8-10)22-15-6-7-20-16(23-15)21-11-2-1-3-12(9-11)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyJYOWTZHCFGOHFU-UHFFFAOYSA-N
MW377.38 g/mol
LogP2.89
Rot. Bonds5

About 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 25138034) has the molecular formula C16H13F2N5O2S and a molecular weight of 377.38 g/mol. Its IUPAC name is 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID25138034
Molecular FormulaC16H13F2N5O2S
Molecular Weight377.38 g/mol
Exact Mass377.08
IUPAC Name3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc(F)cc3F)n2)c1
InChIInChI=1S/C16H13F2N5O2S/c17-10-4-5-14(13(18)8-10)22-15-6-7-20-16(23-15)21-11-2-1-3-12(9-11)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23)
InChIKeyJYOWTZHCFGOHFU-UHFFFAOYSA-N
XLogP2.89
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Sulfadiazine
CID 5215
Sulfamerazine
CID 5325
Silver Sulfadiazine
CID 441244
Sulfaperin
CID 68933
Acetylsulfadiazine
CID 64952
Sulfadiazine Sodium
CID 15899898
Sulfamerazine Sodium
CID 15899899
Urea deriv. 19
CID 5329825
TG101209
CID 16722832
Bisanilinopyrimidine, 9i
CID 70702156
4-((6-Amino-4-Pyrimidinyl)Amino)Benzenesulfonamide
CID 2608
4-((2-Amino-4-pyrimidinyl)amino)benzenesulfonamide
CID 31036

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide (CID 25138034) is 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is NS(=O)(=O)c1cccc(Nc2nccc(Nc3ccc(F)cc3F)n2)c1.
What is the InChIKey of 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is JYOWTZHCFGOHFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2N5O2S/c17-10-4-5-14(13(18)8-10)22-15-6-7-20-16(23-15)21-11-2-1-3-12(9-11)26(19,24)25/h1-9H,(H2,19,24,25)(H2,20,21,22,23).
What are the key properties of 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 377.38 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,4-difluoroanilino)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 25138034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).