(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide

C20H24ClN7O3S — CID 134523105

About (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134523105) has the molecular formula C20H24ClN7O3S and a molecular weight of 477.98 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134523105
• Molecular Formula: C20H24ClN7O3S
• Molecular Weight: 477.98 g/mol
• Exact Mass: 477.13
• IUPAC Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: CC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccnc2)n1C1CC1
• InChI: InChI=1S/C20H24ClN7O3S/c1-12(2)31-17(18-23-10-15(21)11-24-18)13(3)32(29,30)27-20-26-25-19(28(20)16-6-7-16)14-5-4-8-22-9-14/h4-5,8-13,16-17H,6-7H2,1-3H3,(H,26,27)/t13-,17+/m0/s1
• InChIKey: OEBULEKEDSGVRA-SUMWQHHRSA-N
• XLogP: 3.41
• TPSA: 124.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.98
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 134523105) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide is CC(C)O[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccnc2)n1C1CC1.

What is the InChIKey of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is OEBULEKEDSGVRA-SUMWQHHRSA-N. The full InChI is InChI=1S/C20H24ClN7O3S/c1-12(2)31-17(18-23-10-15(21)11-24-18)13(3)32(29,30)27-20-26-25-19(28(20)16-6-7-16)14-5-4-8-22-9-14/h4-5,8-13,16-17H,6-7H2,1-3H3,(H,26,27)/t13-,17+/m0/s1.

What are the key properties of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 477.98 g/mol, XLogP of 3.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134523105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).