(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

C22H30ClN7O5S — CID 134522712

About (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

(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 (PubChem CID 134522712) has the molecular formula C22H30ClN7O5S and a molecular weight of 540.05 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 134522712
• Molecular Formula: C22H30ClN7O5S
• Molecular Weight: 540.05 g/mol
• Exact Mass: 539.17
• IUPAC Name: (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
• SMILES: CCCO[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1[C@H](C)COC
• InChI: InChI=1S/C22H30ClN7O5S/c1-6-10-35-19(20-24-11-16(23)12-25-20)15(3)36(31,32)29-22-28-27-21(30(22)14(2)13-33-4)17-8-7-9-18(26-17)34-5/h7-9,11-12,14-15,19H,6,10,13H2,1-5H3,(H,28,29)/t14-,15+,19-/m1/s1
• InChIKey: SRILSJRDOMDNAV-ZRGWGRIASA-N
• XLogP: 3.30
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.05
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CCCO[C@@H](c1ncc(Cl)cn1)[C@H](C)S(=O)(=O)Nc1nnc(-c2cccc(OC)n2)n1[C@H](C)COC.

What is the InChIKey of (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?

The InChIKey is SRILSJRDOMDNAV-ZRGWGRIASA-N. The full InChI is InChI=1S/C22H30ClN7O5S/c1-6-10-35-19(20-24-11-16(23)12-25-20)15(3)36(31,32)29-22-28-27-21(30(22)14(2)13-33-4)17-8-7-9-18(26-17)34-5/h7-9,11-12,14-15,19H,6,10,13H2,1-5H3,(H,28,29)/t14-,15+,19-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 540.05 g/mol, XLogP of 3.30, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 134522712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).