(2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C22H31N7O5S — CID 134522442

About (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134522442) has the molecular formula C22H31N7O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• PubChem CID: 134522442
• Molecular Formula: C22H31N7O5S
• Molecular Weight: 505.60 g/mol
• Exact Mass: 505.21
• IUPAC Name: (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
• SMILES: COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cccc(OC)n1
• InChI: InChI=1S/C22H31N7O5S/c1-14-10-23-20(24-11-14)15(2)16(3)35(30,31)28-22-27-26-21(18-8-7-9-19(25-18)34-6)29(22)17(12-32-4)13-33-5/h7-11,15-17H,12-13H2,1-6H3,(H,27,28)/t15-,16-/m0/s1
• InChIKey: XFLKZDPNHOAMBC-HOTGVXAUSA-N
• XLogP: 2.21
• TPSA: 143.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.60
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 134522442) is (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide.

What is the SMILES notation for (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?

The canonical SMILES for (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is COCC(COC)n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(C)cn2)nnc1-c1cccc(OC)n1.

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

The InChIKey is XFLKZDPNHOAMBC-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H31N7O5S/c1-14-10-23-20(24-11-14)15(2)16(3)35(30,31)28-22-27-26-21(18-8-7-9-19(25-18)34-6)29(22)17(12-32-4)13-33-5/h7-11,15-17H,12-13H2,1-6H3,(H,27,28)/t15-,16-/m0/s1.

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

(2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 505.60 g/mol, XLogP of 2.21, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-N-[4-(1,3-dimethoxypropan-2-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134522442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).