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

C23H27ClN8O4S — CID 134523270

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134523270) has the molecular formula C23H27ClN8O4S and a molecular weight of 547.04 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134523270
• Molecular Formula: C23H27ClN8O4S
• Molecular Weight: 547.04 g/mol
• Exact Mass: 546.16
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H](C)c2c(C)noc2C)n1
• InChI: InChI=1S/C23H27ClN8O4S/c1-12(21-25-10-17(24)11-26-21)16(5)37(33,34)31-23-29-28-22(18-8-7-9-19(27-18)35-6)32(23)14(3)20-13(2)30-36-15(20)4/h7-12,14,16H,1-6H3,(H,29,31)/t12-,14-,16-/m0/s1
• InChIKey: OLGFQWNUODKBGL-NOLJZWGESA-N
• XLogP: 3.94
• TPSA: 150.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.04
LogP ≤ 5	3.94
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-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134523270) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

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

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(Cl)cn3)n2[C@@H](C)c2c(C)noc2C)n1.

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

The InChIKey is OLGFQWNUODKBGL-NOLJZWGESA-N. The full InChI is InChI=1S/C23H27ClN8O4S/c1-12(21-25-10-17(24)11-26-21)16(5)37(33,34)31-23-29-28-22(18-8-7-9-19(27-18)35-6)32(23)14(3)20-13(2)30-36-15(20)4/h7-12,14,16H,1-6H3,(H,29,31)/t12-,14-,16-/m0/s1.

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 547.04 g/mol, XLogP of 3.94, 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-[4-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134523270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).