(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

C23H26ClN7O5S — CID 134532051

About (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (PubChem CID 134532051) has the molecular formula C23H26ClN7O5S and a molecular weight of 548.03 g/mol. Its IUPAC name is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• PubChem CID: 134532051
• Molecular Formula: C23H26ClN7O5S
• Molecular Weight: 548.03 g/mol
• Exact Mass: 547.14
• IUPAC Name: (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
• SMILES: COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC(C#N)C1
• InChI: InChI=1S/C23H26ClN7O5S/c1-13(20(36-4)21-26-11-16(24)12-27-21)37(32,33)30-23-29-28-22(15-8-14(9-15)10-25)31(23)19-17(34-2)6-5-7-18(19)35-3/h5-7,11-15,20H,8-9H2,1-4H3,(H,29,30)/t13-,14?,15?,20-/m0/s1
• InChIKey: XKUVTDIIBWHHTD-GRCNPPBESA-N
• XLogP: 3.26
• TPSA: 154.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.03
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The IUPAC name of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide (CID 134532051) is (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide.

What is the SMILES notation for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The canonical SMILES for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)nnc1C1CC(C#N)C1.

What is the InChIKey of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

The InChIKey is XKUVTDIIBWHHTD-GRCNPPBESA-N. The full InChI is InChI=1S/C23H26ClN7O5S/c1-13(20(36-4)21-26-11-16(24)12-27-21)37(32,33)30-23-29-28-22(15-8-14(9-15)10-25)31(23)19-17(34-2)6-5-7-18(19)35-3/h5-7,11-15,20H,8-9H2,1-4H3,(H,29,30)/t13-,14?,15?,20-/m0/s1.

What are the key properties of (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide?

(1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide has a molecular weight of 548.03 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-(5-chloropyrimidin-2-yl)-N-[5-(3-cyanocyclobutyl)-4-(2,6-dimethoxyphenyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 134532051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).