(2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

C20H27ClN8O5S — CID 155052351

About (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide

(2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 155052351) has the molecular formula C20H27ClN8O5S and a molecular weight of 527.01 g/mol. Its IUPAC name is (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 155052351
• Molecular Formula: C20H27ClN8O5S
• Molecular Weight: 527.01 g/mol
• Exact Mass: 526.15
• IUPAC Name: (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COCCCc1nnc(NS(=O)(=O)[C@@H](C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)ncnc1OC
• InChI: InChI=1S/C20H27ClN8O5S/c1-12(17-22-9-14(21)10-23-17)13(2)35(30,31)28-20-27-26-15(7-6-8-32-3)29(20)16-18(33-4)24-11-25-19(16)34-5/h9-13H,6-8H2,1-5H3,(H,27,28)/t12?,13-/m0/s1
• InChIKey: MMXAUSJIFIZAJY-ABLWVSNPSA-N
• XLogP: 2.03
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.01
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The IUPAC name of (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 155052351) is (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide.

What is the SMILES notation for (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The canonical SMILES for (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is COCCCc1nnc(NS(=O)(=O)[C@@H](C)C(C)c2ncc(Cl)cn2)n1-c1c(OC)ncnc1OC.

What is the InChIKey of (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

The InChIKey is MMXAUSJIFIZAJY-ABLWVSNPSA-N. The full InChI is InChI=1S/C20H27ClN8O5S/c1-12(17-22-9-14(21)10-23-17)13(2)35(30,31)28-20-27-26-15(7-6-8-32-3)29(20)16-18(33-4)24-11-25-19(16)34-5/h9-13H,6-8H2,1-5H3,(H,27,28)/t12?,13-/m0/s1.

What are the key properties of (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide?

(2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 527.01 g/mol, XLogP of 2.03, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-(3-methoxypropyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 155052351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).