(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C20H24ClN7O3S — CID 134535213

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1C1CCC1
InChIInChI=1S/C20H24ClN7O3S/c1-12-7-14(9-22-8-12)19-25-26-20(28(19)16-5-4-6-16)27-32(29,30)13(2)17(31-3)18-23-10-15(21)11-24-18/h7-11,13,16-17H,4-6H2,1-3H3,(H,26,27)/t13-,17-/m0/s1
InChIKeyZBXWCCIAZAGMBQ-GUYCJALGSA-N
MW477.98 g/mol
LogP3.33
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134535213) has the molecular formula C20H24ClN7O3S and a molecular weight of 477.98 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
PubChem CID134535213
Molecular FormulaC20H24ClN7O3S
Molecular Weight477.98 g/mol
Exact Mass477.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1C1CCC1
InChIInChI=1S/C20H24ClN7O3S/c1-12-7-14(9-22-8-12)19-25-26-20(28(19)16-5-4-6-16)27-32(29,30)13(2)17(31-3)18-23-10-15(21)11-24-18/h7-11,13,16-17H,4-6H2,1-3H3,(H,26,27)/t13-,17-/m0/s1
InChIKeyZBXWCCIAZAGMBQ-GUYCJALGSA-N
XLogP3.33
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.98
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134535213) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1C1CCC1.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
The InChIKey is ZBXWCCIAZAGMBQ-GUYCJALGSA-N. The full InChI is InChI=1S/C20H24ClN7O3S/c1-12-7-14(9-22-8-12)19-25-26-20(28(19)16-5-4-6-16)27-32(29,30)13(2)17(31-3)18-23-10-15(21)11-24-18/h7-11,13,16-17H,4-6H2,1-3H3,(H,26,27)/t13-,17-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 477.98 g/mol, XLogP of 3.33, 8 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)-N-[4-cyclobutyl-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134535213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).