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

C20H21ClN8O4S — CID 134523352

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134523352) has the molecular formula C20H21ClN8O4S and a molecular weight of 504.96 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134523352
• Molecular Formula: C20H21ClN8O4S
• Molecular Weight: 504.96 g/mol
• Exact Mass: 504.11
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2Cc2ccon2)n1
• InChI: InChI=1S/C20H21ClN8O4S/c1-12(18-22-9-14(21)10-23-18)13(2)34(30,31)28-20-26-25-19(16-5-4-6-17(24-16)32-3)29(20)11-15-7-8-33-27-15/h4-10,12-13H,11H2,1-3H3,(H,26,28)/t12-,13-/m0/s1
• InChIKey: CFJHBMJPITUWHC-STQMWFEESA-N
• XLogP: 2.76
• TPSA: 150.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.96
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134523352) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

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

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2Cc2ccon2)n1.

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

The InChIKey is CFJHBMJPITUWHC-STQMWFEESA-N. The full InChI is InChI=1S/C20H21ClN8O4S/c1-12(18-22-9-14(21)10-23-18)13(2)34(30,31)28-20-26-25-19(16-5-4-6-17(24-16)32-3)29(20)11-15-7-8-33-27-15/h4-10,12-13H,11H2,1-3H3,(H,26,28)/t12-,13-/m0/s1.

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 504.96 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[5-(6-methoxy-2-pyridinyl)-4-(1,2-oxazol-3-ylmethyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134523352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).