ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate

C19H21F3N2O6S2 — CID 118456764

IUPACethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1C(c1cccc(N(C)S(C)(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H21F3N2O6S2/c1-5-30-18(25)16-13(9-7-11-23-16)17(31(3,26)27)12-8-6-10-14(15(12)19(20,21)22)24(2)32(4,28)29/h6-11,17H,5H2,1-4H3
InChIKeyUYNVCYJLRNUIBQ-UHFFFAOYSA-N
MW494.51 g/mol
LogP2.81
Rot. Bonds7

About ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate

ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate (PubChem CID 118456764) has the molecular formula C19H21F3N2O6S2 and a molecular weight of 494.51 g/mol. Its IUPAC name is ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate
PubChem CID118456764
Molecular FormulaC19H21F3N2O6S2
Molecular Weight494.51 g/mol
Exact Mass494.08
IUPAC Nameethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate
SMILESCCOC(=O)c1ncccc1C(c1cccc(N(C)S(C)(=O)=O)c1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C19H21F3N2O6S2/c1-5-30-18(25)16-13(9-7-11-23-16)17(31(3,26)27)12-8-6-10-14(15(12)19(20,21)22)24(2)32(4,28)29/h6-11,17H,5H2,1-4H3
InChIKeyUYNVCYJLRNUIBQ-UHFFFAOYSA-N
XLogP2.81
TPSA110.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-bromo-3-[methyl(methylsulfonyl)amino]pyridine-2-carboxylate
CID 90044112
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
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CID 67100126
ethyl 3-aminopyridine-2-carboxylate
CID 565054
ethane;ethyl 3-aminopyridine-2-carboxylate
CID 143635646
ethyl 2-fluoro-2-quinolin-8-ylacetate
CID 81224221
ethyl 2-fluoro-3-(trifluoromethyl)pyridine-4-carboxylate
CID 118704262
methyl 2-[2-[methyl(methylsulfonyl)amino]phenyl]propanoate
CID 67479231
ethyl 5-(difluoromethyl)-3-hydroxy-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133102453
ethyl 5-hydroxy-2-[2-methoxy-6-[methyl(methylsulfonyl)amino]phenyl]-1-methyl-6-oxopyrimidine-4-carboxylate
CID 54741201
ethyl 3-[ethyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]pyrazine-2-carboxylate
CID 66639656
ethyl 5-hydroxy-2-[3-(trifluoromethyl)-2-pyridinyl]-1,7-naphthyridine-6-carboxylate
CID 135923345

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate?
The IUPAC name of ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate (CID 118456764) is ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate.
What is the SMILES notation for ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate?
The canonical SMILES for ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate is CCOC(=O)c1ncccc1C(c1cccc(N(C)S(C)(=O)=O)c1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate?
The InChIKey is UYNVCYJLRNUIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O6S2/c1-5-30-18(25)16-13(9-7-11-23-16)17(31(3,26)27)12-8-6-10-14(15(12)19(20,21)22)24(2)32(4,28)29/h6-11,17H,5H2,1-4H3.
What are the key properties of ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate?
ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate has a molecular weight of 494.51 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-[methyl(methylsulfonyl)amino]-2-(trifluoromethyl)phenyl]-methylsulfonylmethyl]pyridine-2-carboxylate is sourced from PubChem (CID 118456764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).