3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide

C20H21FN4O3S — CID 42474858

IUPAC3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(C)n1
InChIInChI=1S/C20H21FN4O3S/c1-3-11-28-20-13-19(22-14(2)23-20)24-16-7-9-17(10-8-16)25-29(26,27)18-6-4-5-15(21)12-18/h4-10,12-13,25H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyJFXKLWRVSSLGGY-UHFFFAOYSA-N
MW416.48 g/mol
LogP4.26
Rot. Bonds8

About 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide

3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide (PubChem CID 42474858) has the molecular formula C20H21FN4O3S and a molecular weight of 416.48 g/mol. Its IUPAC name is 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
PubChem CID42474858
Molecular FormulaC20H21FN4O3S
Molecular Weight416.48 g/mol
Exact Mass416.13
IUPAC Name3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
SMILESCCCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(C)n1
InChIInChI=1S/C20H21FN4O3S/c1-3-11-28-20-13-19(22-14(2)23-20)24-16-7-9-17(10-8-16)25-29(26,27)18-6-4-5-15(21)12-18/h4-10,12-13,25H,3,11H2,1-2H3,(H,22,23,24)
InChIKeyJFXKLWRVSSLGGY-UHFFFAOYSA-N
XLogP4.26
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474846
4-chloro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474856
4-methoxy-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474850
3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 50747974
3-chloro-N-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42474827
N-(3,4-dipropoxyphenyl)-3-fluorobenzenesulfonamide
CID 26949915
2,6-difluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzamide
CID 42065448
4-ethoxy-3-fluoro-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297837
3-fluoro-N-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]benzenesulfonamide
CID 27478724
N-[4-[(2-methyl-6-propan-2-yloxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide
CID 42065482
4-butoxy-N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]benzenesulfonamide
CID 122297616
4-ethoxy-N-[4-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-fluorobenzenesulfonamide
CID 122324391

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The IUPAC name of 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide (CID 42474858) is 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The canonical SMILES for 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide is CCCOc1cc(Nc2ccc(NS(=O)(=O)c3cccc(F)c3)cc2)nc(C)n1.
What is the InChIKey of 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
The InChIKey is JFXKLWRVSSLGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O3S/c1-3-11-28-20-13-19(22-14(2)23-20)24-16-7-9-17(10-8-16)25-29(26,27)18-6-4-5-15(21)12-18/h4-10,12-13,25H,3,11H2,1-2H3,(H,22,23,24).
What are the key properties of 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide?
3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide has a molecular weight of 416.48 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]benzenesulfonamide is sourced from PubChem (CID 42474858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).