4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide

C19H16ClF4N5O4S — CID 25123668

IUPAC4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)cc1OC
InChIInChI=1S/C19H16ClF4N5O4S/c1-25-34(30,31)16-6-4-11(8-15(16)32-2)28-18-26-9-13(21)17(29-18)27-10-3-5-14(12(20)7-10)33-19(22,23)24/h3-9,25H,1-2H3,(H2,26,27,28,29)
InChIKeyKVNIFBYGLRRCMG-UHFFFAOYSA-N
MW521.88 g/mol
LogP4.57
Rot. Bonds8

About 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide

4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide (PubChem CID 25123668) has the molecular formula C19H16ClF4N5O4S and a molecular weight of 521.88 g/mol. Its IUPAC name is 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
PubChem CID25123668
Molecular FormulaC19H16ClF4N5O4S
Molecular Weight521.88 g/mol
Exact Mass521.05
IUPAC Name4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)cc1OC
InChIInChI=1S/C19H16ClF4N5O4S/c1-25-34(30,31)16-6-4-11(8-15(16)32-2)28-18-26-9-13(21)17(29-18)27-10-3-5-14(12(20)7-10)33-19(22,23)24/h3-9,25H,1-2H3,(H2,26,27,28,29)
InChIKeyKVNIFBYGLRRCMG-UHFFFAOYSA-N
XLogP4.57
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.88
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide with MolForge

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Related Compounds

5-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 25187810
4-[[4-(3,4-dimethoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-(4-methylphenyl)benzenesulfonamide
CID 69307406
4-N-(6-amino-2-pyridinyl)-2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 66556058
4-[[4-[4-(2-cyanopropan-2-yloxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 15604939
2-N-[3-chloro-4-(trifluoromethoxy)phenyl]-5-fluoro-4-N-(1,2,2,6,6-pentamethylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 68665935
3-[[4-(3-chloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]propan-1-ol
CID 155546160
N-[4-chloro-3-(trifluoromethyl)phenyl]-5-fluoro-2-[2-(3,4,5-trimethoxyphenyl)hydrazinyl]pyrimidin-4-amine
CID 141409963
3-[5-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]indazol-1-yl]propan-1-ol
CID 22060951
N-(3,4-dimethoxyphenyl)-5-fluoro-2-hydrazinylpyrimidin-4-amine
CID 80920092
[4-[[4-(3,5-dichloro-4-methoxyanilino)-5-fluoropyrimidin-2-yl]amino]-2-(methylamino)phenyl] formate
CID 174489111
4-[[4-[4-(2-cyanoethoxy)-3-methylanilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxybenzenesulfonamide
CID 69283079
2-chloro-5-fluoro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 22061152

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide (CID 25123668) is 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide is CNS(=O)(=O)c1ccc(Nc2ncc(F)c(Nc3ccc(OC(F)(F)F)c(Cl)c3)n2)cc1OC.
What is the InChIKey of 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide?
The InChIKey is KVNIFBYGLRRCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N5O4S/c1-25-34(30,31)16-6-4-11(8-15(16)32-2)28-18-26-9-13(21)17(29-18)27-10-3-5-14(12(20)7-10)33-19(22,23)24/h3-9,25H,1-2H3,(H2,26,27,28,29).
What are the key properties of 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide?
4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide has a molecular weight of 521.88 g/mol, XLogP of 4.57, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-chloro-4-(trifluoromethoxy)anilino]-5-fluoropyrimidin-2-yl]amino]-2-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 25123668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).