4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide

C31H23ClF5N5O5S — CID 86682364

IUPAC4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncc(F)cn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3-c3ccnc(N)c3)cc2F)c(OC)c1
InChIInChI=1S/C31H23ClF5N5O5S/c1-45-21-5-3-18(26(11-21)46-2)16-42(30-40-14-20(33)15-41-30)48(43,44)28-12-23(32)27(13-24(28)34)47-25-6-4-19(31(35,36)37)10-22(25)17-7-8-39-29(38)9-17/h3-15H,16H2,1-2H3,(H2,38,39)
InChIKeyGFMWPVDKWCAUCJ-UHFFFAOYSA-N
MW708.07 g/mol
LogP7.28
Rot. Bonds10

About 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide

4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (PubChem CID 86682364) has the molecular formula C31H23ClF5N5O5S and a molecular weight of 708.07 g/mol. Its IUPAC name is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
PubChem CID86682364
Molecular FormulaC31H23ClF5N5O5S
Molecular Weight708.07 g/mol
Exact Mass707.10
IUPAC Name4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide
SMILESCOc1ccc(CN(c2ncc(F)cn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3-c3ccnc(N)c3)cc2F)c(OC)c1
InChIInChI=1S/C31H23ClF5N5O5S/c1-45-21-5-3-18(26(11-21)46-2)16-42(30-40-14-20(33)15-41-30)48(43,44)28-12-23(32)27(13-24(28)34)47-25-6-4-19(31(35,36)37)10-22(25)17-7-8-39-29(38)9-17/h3-15H,16H2,1-2H3,(H2,38,39)
InChIKeyGFMWPVDKWCAUCJ-UHFFFAOYSA-N
XLogP7.28
TPSA129.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.07
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide (CID 86682364) is 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is COc1ccc(CN(c2ncc(F)cn2)S(=O)(=O)c2cc(Cl)c(Oc3ccc(C(F)(F)F)cc3-c3ccnc(N)c3)cc2F)c(OC)c1.
What is the InChIKey of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
The InChIKey is GFMWPVDKWCAUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClF5N5O5S/c1-45-21-5-3-18(26(11-21)46-2)16-42(30-40-14-20(33)15-41-30)48(43,44)28-12-23(32)27(13-24(28)34)47-25-6-4-19(31(35,36)37)10-22(25)17-7-8-39-29(38)9-17/h3-15H,16H2,1-2H3,(H2,38,39).
What are the key properties of 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide?
4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide has a molecular weight of 708.07 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-amino-4-pyridinyl)-4-(trifluoromethyl)phenoxy]-5-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoro-N-(5-fluoropyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 86682364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).