4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride

C16H11Cl2FN4O2S — CID 86624104

IUPAC4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C16H11Cl2FN4O2S/c17-13-9-11(3-6-14(13)19)21-15-7-8-20-16(23-15)22-10-1-4-12(5-2-10)26(18,24)25/h1-9H,(H2,20,21,22,23)
InChIKeyLLHPNZJQFHJIFD-UHFFFAOYSA-N
MW413.26 g/mol
LogP4.68
Rot. Bonds5

About 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride

4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride (PubChem CID 86624104) has the molecular formula C16H11Cl2FN4O2S and a molecular weight of 413.26 g/mol. Its IUPAC name is 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride.

Molecular Properties

Compound Name4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
PubChem CID86624104
Molecular FormulaC16H11Cl2FN4O2S
Molecular Weight413.26 g/mol
Exact Mass412.00
IUPAC Name4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
SMILESO=S(=O)(Cl)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1
InChIInChI=1S/C16H11Cl2FN4O2S/c17-13-9-11(3-6-14(13)19)21-15-7-8-20-16(23-15)22-10-1-4-12(5-2-10)26(18,24)25/h1-9H,(H2,20,21,22,23)
InChIKeyLLHPNZJQFHJIFD-UHFFFAOYSA-N
XLogP4.68
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.26
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-N-(3-chloro-4-fluorophenyl)-2-N-[4-(dimethylamino)phenyl]pyrimidine-2,4-diamine
CID 112904136
4-[[4-(3,4-dimethylanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride
CID 143391612
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,6-difluorophenyl)pyrimidine-2,4-diamine
CID 112904153
4-N-(3-chloro-4-fluorophenyl)-2-N-(2,3,4-trifluorophenyl)pyrimidine-2,4-diamine
CID 112904152
ethyl 4-[[2-(3-chloro-4-fluoroanilino)pyrimidin-4-yl]amino]benzoate
CID 112904186
2-N-(2-bromophenyl)-4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 112904141
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
2-N-(3-chloro-4-fluorophenyl)-4-N-(5-chloro-2-methoxyphenyl)pyrimidine-2,4-diamine
CID 112904156
4-N-(3-chloro-4-fluorophenyl)-2-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112904127
4-N-(3,4-dichlorophenyl)-2-N-(4-methylphenyl)pyrimidine-2,4-diamine
CID 112902002
4-N-(3-chloro-4-fluorophenyl)-2-N-[(2-chlorophenyl)methyl]pyrimidine-2,4-diamine
CID 112891827
methyl 2-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112904133

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
The IUPAC name of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride (CID 86624104) is 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride.
What is the SMILES notation for 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
The canonical SMILES for 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride is O=S(=O)(Cl)c1ccc(Nc2nccc(Nc3ccc(F)c(Cl)c3)n2)cc1.
What is the InChIKey of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
The InChIKey is LLHPNZJQFHJIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2FN4O2S/c17-13-9-11(3-6-14(13)19)21-15-7-8-20-16(23-15)22-10-1-4-12(5-2-10)26(18,24)25/h1-9H,(H2,20,21,22,23).
What are the key properties of 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride?
4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride has a molecular weight of 413.26 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-chloro-4-fluoroanilino)pyrimidin-2-yl]amino]benzenesulfonyl chloride is sourced from PubChem (CID 86624104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).