N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide

C25H26FN5O7S2 — CID 147654150

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)CCc3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H26FN5O7S2/c1-36-19-8-6-9-20(37-2)23(19)31-24(18-7-5-10-22(27-18)38-3)28-29-25(31)30-40(34,35)14-13-16-11-12-17(26)15-21(16)39(4,32)33/h5-12,15H,13-14H2,1-4H3,(H,29,30)
InChIKeyGKBSFUKGRUMGFW-UHFFFAOYSA-N
MW591.64 g/mol
LogP2.88
Rot. Bonds11

About N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide (PubChem CID 147654150) has the molecular formula C25H26FN5O7S2 and a molecular weight of 591.64 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide
PubChem CID147654150
Molecular FormulaC25H26FN5O7S2
Molecular Weight591.64 g/mol
Exact Mass591.13
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide
SMILESCOc1cccc(-c2nnc(NS(=O)(=O)CCc3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C25H26FN5O7S2/c1-36-19-8-6-9-20(37-2)23(19)31-24(18-7-5-10-22(27-18)38-3)28-29-25(31)30-40(34,35)14-13-16-11-12-17(26)15-21(16)39(4,32)33/h5-12,15H,13-14H2,1-4H3,(H,29,30)
InChIKeyGKBSFUKGRUMGFW-UHFFFAOYSA-N
XLogP2.88
TPSA151.60 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.64
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

(2R)-2-(2-bromo-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 126590956
2-(2-cyano-4-fluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]ethanesulfonamide
CID 134522823
(1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122701179
(2S)-2-(4-cyano-2-methylsulfonylphenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxyethanesulfonamide
CID 122702391
(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
CID 122701465
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-hydroxy-2-(5-methylpyrazin-2-yl)ethanesulfonamide
CID 122702571
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methoxyphenyl)propane-2-sulfonamide
CID 122702205
(2R,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-hydroxy-4,4-dimethylpentane-2-sulfonamide;molecular hydrogen
CID 145191613
N-[5-(5-chloro-3-pyridinyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-2-(2-cyano-4-fluorophenyl)ethanesulfonamide
CID 122702242
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-pyrrolidin-1-ylpropane-2-sulfonamide
CID 175055376
N-[4-(2,6-dimethoxyphenyl)-5-(6-ethoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771383
(1S,2R)-1-cyclopropyl-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122701785

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide (CID 147654150) is N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)CCc3ccc(F)cc3S(C)(=O)=O)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide?
The InChIKey is GKBSFUKGRUMGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O7S2/c1-36-19-8-6-9-20(37-2)23(19)31-24(18-7-5-10-22(27-18)38-3)28-29-25(31)30-40(34,35)14-13-16-11-12-17(26)15-21(16)39(4,32)33/h5-12,15H,13-14H2,1-4H3,(H,29,30).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide has a molecular weight of 591.64 g/mol, XLogP of 2.88, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-2-(4-fluoro-2-methylsulfonylphenyl)ethanesulfonamide is sourced from PubChem (CID 147654150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).