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

C21H29ClN8O5S — CID 134536862

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (PubChem CID 134536862) has the molecular formula C21H29ClN8O5S and a molecular weight of 541.03 g/mol. Its IUPAC name is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

Molecular Properties

• Compound Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• PubChem CID: 134536862
• Molecular Formula: C21H29ClN8O5S
• Molecular Weight: 541.03 g/mol
• Exact Mass: 540.17
• IUPAC Name: (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1[C@H](C)OC(C)C
• InChI: InChI=1S/C21H29ClN8O5S/c1-11(2)35-13(4)18-27-28-21(30(18)16-19(33-6)25-10-26-20(16)34-7)29-36(31,32)14(5)12(3)17-23-8-15(22)9-24-17/h8-14H,1-7H3,(H,28,29)/t12-,13-,14-/m0/s1
• InChIKey: BLLSRWNYGYALIN-IHRRRGAJSA-N
• XLogP: 2.94
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.03
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide (CID 134536862) is (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide.

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

The canonical SMILES for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is COc1ncnc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(Cl)cn2)nnc1[C@H](C)OC(C)C.

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

The InChIKey is BLLSRWNYGYALIN-IHRRRGAJSA-N. The full InChI is InChI=1S/C21H29ClN8O5S/c1-11(2)35-13(4)18-27-28-21(30(18)16-19(33-6)25-10-26-20(16)34-7)29-36(31,32)14(5)12(3)17-23-8-15(22)9-24-17/h8-14H,1-7H3,(H,28,29)/t12-,13-,14-/m0/s1.

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

(2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide has a molecular weight of 541.03 g/mol, XLogP of 2.94, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-(5-chloropyrimidin-2-yl)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-[(1S)-1-propan-2-yloxyethyl]-1,2,4-triazol-3-yl]butane-2-sulfonamide is sourced from PubChem (CID 134536862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).