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

C21H27ClF2N8O5S — CID 134532083

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

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (PubChem CID 134532083) has the molecular formula C21H27ClF2N8O5S and a molecular weight of 577.01 g/mol. Its IUPAC name is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
• PubChem CID: 134532083
• Molecular Formula: C21H27ClF2N8O5S
• Molecular Weight: 577.01 g/mol
• Exact Mass: 576.15
• IUPAC Name: (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide
• SMILES: COc1ncnc(OC)c1-n1c(CCC(F)F)nnc1NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c1ncc(Cl)cn1
• InChI: InChI=1S/C21H27ClF2N8O5S/c1-11(2)37-17(18-25-8-13(22)9-26-18)12(3)38(33,34)31-21-30-29-15(7-6-14(23)24)32(21)16-19(35-4)27-10-28-20(16)36-5/h8-12,14,17H,6-7H2,1-5H3,(H,30,31)/t12-,17+/m0/s1
• InChIKey: ZQVMCPQBGUAYLM-YVEFUNNKSA-N
• XLogP: 3.01
• TPSA: 156.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.01
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide (CID 134532083) is (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide.

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

The canonical SMILES for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is COc1ncnc(OC)c1-n1c(CCC(F)F)nnc1NS(=O)(=O)[C@@H](C)[C@@H](OC(C)C)c1ncc(Cl)cn1.

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

The InChIKey is ZQVMCPQBGUAYLM-YVEFUNNKSA-N. The full InChI is InChI=1S/C21H27ClF2N8O5S/c1-11(2)37-17(18-25-8-13(22)9-26-18)12(3)38(33,34)31-21-30-29-15(7-6-14(23)24)32(21)16-19(35-4)27-10-28-20(16)36-5/h8-12,14,17H,6-7H2,1-5H3,(H,30,31)/t12-,17+/m0/s1.

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

(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide has a molecular weight of 577.01 g/mol, XLogP of 3.01, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3,3-difluoropropyl)-4-(4,6-dimethoxypyrimidin-5-yl)-1,2,4-triazol-3-yl]-1-propan-2-yloxypropane-2-sulfonamide is sourced from PubChem (CID 134532083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).