2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

C17H14ClFN4O3S — CID 11618401

IUPAC2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C17H14ClFN4O3S/c1-26-15-5-2-10(8-13(15)19)14-6-7-21-17(23-14)22-11-3-4-12(18)16(9-11)27(20,24)25/h2-9H,1H3,(H2,20,24,25)(H,21,22,23)
InChIKeyFDAIUBPPTUCLDQ-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.34
Rot. Bonds5

About 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide

2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 11618401) has the molecular formula C17H14ClFN4O3S and a molecular weight of 408.84 g/mol. Its IUPAC name is 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID11618401
Molecular FormulaC17H14ClFN4O3S
Molecular Weight408.84 g/mol
Exact Mass408.05
IUPAC Name2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESCOc1ccc(-c2ccnc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)n2)cc1F
InChIInChI=1S/C17H14ClFN4O3S/c1-26-15-5-2-10(8-13(15)19)14-6-7-21-17(23-14)22-11-3-4-12(18)16(9-11)27(20,24)25/h2-9H,1H3,(H2,20,24,25)(H,21,22,23)
InChIKeyFDAIUBPPTUCLDQ-UHFFFAOYSA-N
XLogP3.34
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 11618401) is 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is COc1ccc(-c2ccnc(Nc3ccc(Cl)c(S(N)(=O)=O)c3)n2)cc1F.
What is the InChIKey of 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is FDAIUBPPTUCLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClFN4O3S/c1-26-15-5-2-10(8-13(15)19)14-6-7-21-17(23-14)22-11-3-4-12(18)16(9-11)27(20,24)25/h2-9H,1H3,(H2,20,24,25)(H,21,22,23).
What are the key properties of 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide?
2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 408.84 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[4-(3-fluoro-4-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 11618401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).