(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C21H21FN8O4S — CID 134541995

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncnc1
InChIInChI=1S/C21H21FN8O4S/c1-13(7-18-25-10-15(22)11-26-18)35(31,32)29-21-28-27-20(14-8-23-12-24-9-14)30(21)19-16(33-2)5-4-6-17(19)34-3/h4-6,8-13H,7H2,1-3H3,(H,28,29)/t13-/m0/s1
InChIKeyMOANTHNXIFLTBA-ZDUSSCGKSA-N
MW500.52 g/mol
LogP2.04
Rot. Bonds9

About (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134541995) has the molecular formula C21H21FN8O4S and a molecular weight of 500.52 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134541995
Molecular FormulaC21H21FN8O4S
Molecular Weight500.52 g/mol
Exact Mass500.14
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncnc1
InChIInChI=1S/C21H21FN8O4S/c1-13(7-18-25-10-15(22)11-26-18)35(31,32)29-21-28-27-20(14-8-23-12-24-9-14)30(21)19-16(33-2)5-4-6-17(19)34-3/h4-6,8-13H,7H2,1-3H3,(H,28,29)/t13-/m0/s1
InChIKeyMOANTHNXIFLTBA-ZDUSSCGKSA-N
XLogP2.04
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.52
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403
N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 140771237
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide;(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-ethenyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 146401601
N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-4-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542125
(2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701582
N-[4-(2,6-dimethoxyphenyl)-5-(1,3-oxazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134541987
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542140
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543004
N-[4-(2,6-dimethoxyphenyl)-5-(5-ethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134542682
N-[4-(2,6-dimethoxyphenyl)-5-(4,5-dimethylfuran-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134543069
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
(2R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 134522343

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 134541995) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)Cc2ncc(F)cn2)nnc1-c1cncnc1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is MOANTHNXIFLTBA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN8O4S/c1-13(7-18-25-10-15(22)11-26-18)35(31,32)29-21-28-27-20(14-8-23-12-24-9-14)30(21)19-16(33-2)5-4-6-17(19)34-3/h4-6,8-13H,7H2,1-3H3,(H,28,29)/t13-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 500.52 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-pyrimidin-5-yl-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134541995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).