N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide

C26H34FN7O7S — CID 140875632

About N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (PubChem CID 140875632) has the molecular formula C26H34FN7O7S and a molecular weight of 607.67 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

Molecular Properties

• Compound Name: N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
• PubChem CID: 140875632
• Molecular Formula: C26H34FN7O7S
• Molecular Weight: 607.67 g/mol
• Exact Mass: 607.22
• IUPAC Name: N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@H]1COCCO1
• InChI: InChI=1S/C26H34FN7O7S/c1-16(2)41-18-10-19(14-33(13-18)25-28-11-17(27)12-29-25)42(35,36)32-26-31-30-24(22-15-39-8-9-40-22)34(26)23-20(37-3)6-5-7-21(23)38-4/h5-7,11-12,16,18-19,22H,8-10,13-15H2,1-4H3,(H,31,32)/t18?,19?,22-/m1/s1
• InChIKey: BRNACPZBGCKCLZ-OBFZPWGMSA-N
• XLogP: 2.12
• TPSA: 152.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.67
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?

The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide (CID 140875632) is N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide.

What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?

The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C2CC(OC(C)C)CN(c3ncc(F)cn3)C2)nnc1[C@H]1COCCO1.

What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?

The InChIKey is BRNACPZBGCKCLZ-OBFZPWGMSA-N. The full InChI is InChI=1S/C26H34FN7O7S/c1-16(2)41-18-10-19(14-33(13-18)25-28-11-17(27)12-29-25)42(35,36)32-26-31-30-24(22-15-39-8-9-40-22)34(26)23-20(37-3)6-5-7-21(23)38-4/h5-7,11-12,16,18-19,22H,8-10,13-15H2,1-4H3,(H,31,32)/t18?,19?,22-/m1/s1.

What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide?

N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide has a molecular weight of 607.67 g/mol, XLogP of 2.12, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,6-dimethoxyphenyl)-5-[(2S)-1,4-dioxan-2-yl]-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-5-propan-2-yloxypiperidine-3-sulfonamide is sourced from PubChem (CID 140875632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).