(1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

C22H20F2N6O3S — CID 134523322

IUPAC(1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCc1cnc([C@@H](O)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccccc3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C22H20F2N6O3S/c1-13-11-25-20(26-12-13)19(31)14(2)34(32,33)29-22-28-27-21(15-7-4-3-5-8-15)30(22)18-16(23)9-6-10-17(18)24/h3-12,14,19,31H,1-2H3,(H,28,29)/t14-,19-/m0/s1
InChIKeyITULNRZJGSJPNB-LIRRHRJNSA-N
MW486.50 g/mol
LogP3.17
Rot. Bonds7

About (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide

(1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 134523322) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
PubChem CID134523322
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC Name(1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
SMILESCc1cnc([C@@H](O)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccccc3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C22H20F2N6O3S/c1-13-11-25-20(26-12-13)19(31)14(2)34(32,33)29-22-28-27-21(15-7-4-3-5-8-15)30(22)18-16(23)9-6-10-17(18)24/h3-12,14,19,31H,1-2H3,(H,28,29)/t14-,19-/m0/s1
InChIKeyITULNRZJGSJPNB-LIRRHRJNSA-N
XLogP3.17
TPSA122.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 134523095
(1R,2S)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702609
(2R,3R)-N-[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 135369601
(1R,2S)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-phenyl-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522819
(1S,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 122702526
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 134542554
(1R)-N-[4-(2,6-dimethoxyphenyl)-5-(1-ethylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 142359823
N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771243
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(4-methyl-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-hydroxypropane-2-sulfonamide
CID 134542207
(1R,2S)-N-[4-(2,6-dimethylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;2,2,2-trifluoroacetic acid
CID 138719370
N-[4-(2,6-dimethoxyphenyl)-5-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 134522353
N-[4-[2,6-bis(difluoromethoxy)phenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 140771320

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide (CID 134523322) is (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is Cc1cnc([C@@H](O)[C@H](C)S(=O)(=O)Nc2nnc(-c3ccccc3)n2-c2c(F)cccc2F)nc1.
What is the InChIKey of (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is ITULNRZJGSJPNB-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-13-11-25-20(26-12-13)19(31)14(2)34(32,33)29-22-28-27-21(15-7-4-3-5-8-15)30(22)18-16(23)9-6-10-17(18)24/h3-12,14,19,31H,1-2H3,(H,28,29)/t14-,19-/m0/s1.
What are the key properties of (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide?
(1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 486.50 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-N-[4-(2,6-difluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]-1-hydroxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 134523322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).