(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

C21H24ClN7O3S — CID 134523311

IUPAC(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1[C@H]1CC12CC2
InChIInChI=1S/C21H24ClN7O3S/c1-12-6-14(9-23-8-12)19-26-27-20(29(19)16-7-21(16)4-5-21)28-33(30,31)13(2)17(32-3)18-24-10-15(22)11-25-18/h6,8-11,13,16-17H,4-5,7H2,1-3H3,(H,27,28)/t13-,16-,17-/m0/s1
InChIKeyVRROYKDEAAWGIU-JQFCIGGWSA-N
MW489.99 g/mol
LogP3.33
Rot. Bonds8

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (PubChem CID 134523311) has the molecular formula C21H24ClN7O3S and a molecular weight of 489.99 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
PubChem CID134523311
Molecular FormulaC21H24ClN7O3S
Molecular Weight489.99 g/mol
Exact Mass489.13
IUPAC Name(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide
SMILESCO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1[C@H]1CC12CC2
InChIInChI=1S/C21H24ClN7O3S/c1-12-6-14(9-23-8-12)19-26-27-20(29(19)16-7-21(16)4-5-21)28-33(30,31)13(2)17(32-3)18-24-10-15(22)11-25-18/h6,8-11,13,16-17H,4-5,7H2,1-3H3,(H,27,28)/t13-,16-,17-/m0/s1
InChIKeyVRROYKDEAAWGIU-JQFCIGGWSA-N
XLogP3.33
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.99
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)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide (CID 134523311) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-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-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is CO[C@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cncc(C)c2)n1[C@H]1CC12CC2.
What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
The InChIKey is VRROYKDEAAWGIU-JQFCIGGWSA-N. The full InChI is InChI=1S/C21H24ClN7O3S/c1-12-6-14(9-23-8-12)19-26-27-20(29(19)16-7-21(16)4-5-21)28-33(30,31)13(2)17(32-3)18-24-10-15(22)11-25-18/h6,8-11,13,16-17H,4-5,7H2,1-3H3,(H,27,28)/t13-,16-,17-/m0/s1.
What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide?
(1R,2S)-1-(5-chloropyrimidin-2-yl)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide has a molecular weight of 489.99 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)-1-methoxy-N-[5-(5-methyl-3-pyridinyl)-4-[(2S)-spiro[2.2]pentan-2-yl]-1,2,4-triazol-3-yl]propane-2-sulfonamide is sourced from PubChem (CID 134523311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).