(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide

C20H25ClN6O4S — CID 134522850

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOC[C@@H](C)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccccc1
InChIInChI=1S/C20H25ClN6O4S/c1-13(12-30-3)27-19(15-8-6-5-7-9-15)24-25-20(27)26-32(28,29)14(2)17(31-4)18-22-10-16(21)11-23-18/h5-11,13-14,17H,12H2,1-4H3,(H,25,26)/t13-,14+,17+/m1/s1
InChIKeyCLHLITSHEULTLS-KEYYUXOJSA-N
MW480.98 g/mol
LogP3.11
Rot. Bonds10

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134522850) has the molecular formula C20H25ClN6O4S and a molecular weight of 480.98 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134522850
Molecular FormulaC20H25ClN6O4S
Molecular Weight480.98 g/mol
Exact Mass480.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCOC[C@@H](C)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccccc1
InChIInChI=1S/C20H25ClN6O4S/c1-13(12-30-3)27-19(15-8-6-5-7-9-15)24-25-20(27)26-32(28,29)14(2)17(31-4)18-22-10-16(21)11-23-18/h5-11,13-14,17H,12H2,1-4H3,(H,25,26)/t13-,14+,17+/m1/s1
InChIKeyCLHLITSHEULTLS-KEYYUXOJSA-N
XLogP3.11
TPSA121.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.98
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propan-2-yl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523109
(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(2S)-1-methoxypropan-2-yl]-5-pyridin-3-yl-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 134522445
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(5-phenyl-4-propyl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523409
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 134522737
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-[(2R)-1-methoxypropan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-propoxypropane-2-sulfonamide
CID 134522712
N-[4-[(2S)-butan-2-yl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 153436306
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134523113
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-(4-methyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)propane-2-sulfonamide
CID 134522604
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dimethoxypropyl)-5-(methoxymethyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139507908
(1R)-1-methoxy-N-[4-(1-methylcyclopropyl)-5-phenyl-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide;molecular hydrogen
CID 142353916
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(1H-indazol-4-yl)-4-propan-2-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 139505712
(1R)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 175562479

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134522850) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide is COC[C@@H](C)n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1-c1ccccc1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is CLHLITSHEULTLS-KEYYUXOJSA-N. The full InChI is InChI=1S/C20H25ClN6O4S/c1-13(12-30-3)27-19(15-8-6-5-7-9-15)24-25-20(27)26-32(28,29)14(2)17(31-4)18-22-10-16(21)11-23-18/h5-11,13-14,17H,12H2,1-4H3,(H,25,26)/t13-,14+,17+/m1/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 480.98 g/mol, XLogP of 3.11, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[4-[(2R)-1-methoxypropan-2-yl]-5-phenyl-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134522850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).