(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C26H29FN6O5S — CID 134536845

IUPAC(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(Cc2ccc(F)cc2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1
InChIInChI=1S/C26H29FN6O5S/c1-16-14-28-25(29-15-16)24(38-5)17(2)39(34,35)32-26-31-30-22(13-18-9-11-19(27)12-10-18)33(26)23-20(36-3)7-6-8-21(23)37-4/h6-12,14-15,17,24H,13H2,1-5H3,(H,31,32)/t17-,24-/m0/s1
InChIKeyVHPLVAPVZUCCRE-XDHUDOTRSA-N
MW556.62 g/mol
LogP3.63
Rot. Bonds11

About (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134536845) has the molecular formula C26H29FN6O5S and a molecular weight of 556.62 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134536845
Molecular FormulaC26H29FN6O5S
Molecular Weight556.62 g/mol
Exact Mass556.19
IUPAC Name(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(Cc2ccc(F)cc2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1
InChIInChI=1S/C26H29FN6O5S/c1-16-14-28-25(29-15-16)24(38-5)17(2)39(34,35)32-26-31-30-22(13-18-9-11-19(27)12-10-18)33(26)23-20(36-3)7-6-8-21(23)37-4/h6-12,14-15,17,24H,13H2,1-5H3,(H,31,32)/t17-,24-/m0/s1
InChIKeyVHPLVAPVZUCCRE-XDHUDOTRSA-N
XLogP3.63
TPSA130.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.62
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Azelaprag
CID 122702529
APJ receptor agonist 8
CID 122701908
US10058550, Example 362.0
CID 122701165
US10058550, Example 808.0
CID 122701170
Yl)-1-(5-fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701175
US10058550, Example 280.0
CID 122701179
US10058550, Example 177.0
CID 122701259
Preparation of (R)—N-(4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-4H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide or (S)—N-(4-(2,6-dimethoxyphenyl)-5-(6-methoxypyridin-2-yl)-4H-1,2,4-triazol-3-yl)-2-(4-fluorophenyl)-2-hydroxyethanesulfonamide
CID 122701266
Fluoro-2-pyrimidinyl)-1-methoxy-2-propanesulfonamide
CID 122701272
US10058550, Example 805.0
CID 122701411
US10058550, Example 348.0
CID 122701502
US10058550, Example 185.0
CID 122701505

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134536845) is (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(Cc2ccc(F)cc2)nnc1NS(=O)(=O)[C@@H](C)[C@H](OC)c1ncc(C)cn1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is VHPLVAPVZUCCRE-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H29FN6O5S/c1-16-14-28-25(29-15-16)24(38-5)17(2)39(34,35)32-26-31-30-22(13-18-9-11-19(27)12-10-18)33(26)23-20(36-3)7-6-8-21(23)37-4/h6-12,14-15,17,24H,13H2,1-5H3,(H,31,32)/t17-,24-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 556.62 g/mol, XLogP of 3.63, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134536845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).