N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide

C21H18ClF4N3O5S — CID 18548225

IUPACN-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)c2)ccc1Cl
InChIInChI=1S/C21H18ClF4N3O5S/c1-3-35(32,33)27-16-8-12(4-6-14(16)22)11-34-13-5-7-17(15(23)9-13)29-19(30)10-18(21(24,25)26)28(2)20(29)31/h4-10,27H,3,11H2,1-2H3
InChIKeyNCRQFVZSSAMWHQ-UHFFFAOYSA-N
MW535.90 g/mol
LogP3.69
Rot. Bonds7

About N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide

N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide (PubChem CID 18548225) has the molecular formula C21H18ClF4N3O5S and a molecular weight of 535.90 g/mol. Its IUPAC name is N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide
PubChem CID18548225
Molecular FormulaC21H18ClF4N3O5S
Molecular Weight535.90 g/mol
Exact Mass535.06
IUPAC NameN-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1cc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)c2)ccc1Cl
InChIInChI=1S/C21H18ClF4N3O5S/c1-3-35(32,33)27-16-8-12(4-6-14(16)22)11-34-13-5-7-17(15(23)9-13)29-19(30)10-18(21(24,25)26)28(2)20(29)31/h4-10,27H,3,11H2,1-2H3
InChIKeyNCRQFVZSSAMWHQ-UHFFFAOYSA-N
XLogP3.69
TPSA99.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.90
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide?
The IUPAC name of N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide (CID 18548225) is N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide?
The canonical SMILES for N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1cc(COc2ccc(-n3c(=O)cc(C(F)(F)F)n(C)c3=O)c(F)c2)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide?
The InChIKey is NCRQFVZSSAMWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF4N3O5S/c1-3-35(32,33)27-16-8-12(4-6-14(16)22)11-34-13-5-7-17(15(23)9-13)29-19(30)10-18(21(24,25)26)28(2)20(29)31/h4-10,27H,3,11H2,1-2H3.
What are the key properties of N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide?
N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide has a molecular weight of 535.90 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[[3-fluoro-4-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]methyl]phenyl]ethanesulfonamide is sourced from PubChem (CID 18548225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).