(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C19H24ClN7O6S — CID 134523888

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134523888) has the molecular formula C19H24ClN7O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134523888
• Molecular Formula: C19H24ClN7O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.12
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2C(CO)CO)n1
• InChI: InChI=1S/C19H24ClN7O6S/c1-11(16(33-3)17-21-7-12(20)8-22-17)34(30,31)26-19-25-24-18(27(19)13(9-28)10-29)14-5-4-6-15(23-14)32-2/h4-8,11,13,16,28-29H,9-10H2,1-3H3,(H,25,26)/t11-,16-/m0/s1
• InChIKey: ZOUCVOBNHBFQAK-ZBEGNZNMSA-N
• XLogP: 0.84
• TPSA: 174.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	0.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134523888) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-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-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c3ncc(Cl)cn3)n2C(CO)CO)n1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is ZOUCVOBNHBFQAK-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H24ClN7O6S/c1-11(16(33-3)17-21-7-12(20)8-22-17)34(30,31)26-19-25-24-18(27(19)13(9-28)10-29)14-5-4-6-15(23-14)32-2/h4-8,11,13,16,28-29H,9-10H2,1-3H3,(H,25,26)/t11-,16-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 513.96 g/mol, XLogP of 0.84, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(1,3-dihydroxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134523888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).