(1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

C24H33N7O5S — CID 134522868

About (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide

(1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134522868) has the molecular formula C24H33N7O5S and a molecular weight of 531.64 g/mol. Its IUPAC name is (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134522868
• Molecular Formula: C24H33N7O5S
• Molecular Weight: 531.64 g/mol
• Exact Mass: 531.23
• IUPAC Name: (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n2CC2CCCO2)n1
• InChI: InChI=1S/C24H33N7O5S/c1-15(2)36-21(22-25-12-16(3)13-26-22)17(4)37(32,33)30-24-29-28-23(19-9-6-10-20(27-19)34-5)31(24)14-18-8-7-11-35-18/h6,9-10,12-13,15,17-18,21H,7-8,11,14H2,1-5H3,(H,29,30)/t17-,18?,21+/m0/s1
• InChIKey: DITQLXDNOMSPEC-KXXXGBTESA-N
• XLogP: 2.92
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.64
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The IUPAC name of (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide (CID 134522868) is (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide.

What is the SMILES notation for (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The canonical SMILES for (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c3ncc(C)cn3)n2CC2CCCO2)n1.

What is the InChIKey of (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

The InChIKey is DITQLXDNOMSPEC-KXXXGBTESA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-15(2)36-21(22-25-12-16(3)13-26-22)17(4)37(32,33)30-24-29-28-23(19-9-6-10-20(27-19)34-5)31(24)14-18-8-7-11-35-18/h6,9-10,12-13,15,17-18,21H,7-8,11,14H2,1-5H3,(H,29,30)/t17-,18?,21+/m0/s1.

What are the key properties of (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide?

(1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 531.64 g/mol, XLogP of 2.92, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-N-[5-(6-methoxy-2-pyridinyl)-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134522868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).