(1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

C24H33ClN6O6S — CID 135299854

About (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

(1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 135299854) has the molecular formula C24H33ClN6O6S and a molecular weight of 569.08 g/mol. Its IUPAC name is (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

• Compound Name: (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
• PubChem CID: 135299854
• Molecular Formula: C24H33ClN6O6S
• Molecular Weight: 569.08 g/mol
• Exact Mass: 568.19
• IUPAC Name: (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
• SMILES: CC[C@@H](C)O[C@H](CC)c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1-c1c(O)cccc1OC
• InChI: InChI=1S/C24H33ClN6O6S/c1-7-14(3)37-18(8-2)23-28-29-24(31(23)20-17(32)10-9-11-19(20)35-5)30-38(33,34)15(4)21(36-6)22-26-12-16(25)13-27-22/h9-15,18,21,32H,7-8H2,1-6H3,(H,29,30)/t14-,15+,18-,21+/m1/s1
• InChIKey: YFTNKXPVIVSCIV-ONHLAKKPSA-N
• XLogP: 4.21
• TPSA: 150.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.08
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 135299854) is (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

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

The canonical SMILES for (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is CC[C@@H](C)O[C@H](CC)c1nnc(NS(=O)(=O)[C@@H](C)[C@H](OC)c2ncc(Cl)cn2)n1-c1c(O)cccc1OC.

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

The InChIKey is YFTNKXPVIVSCIV-ONHLAKKPSA-N. The full InChI is InChI=1S/C24H33ClN6O6S/c1-7-14(3)37-18(8-2)23-28-29-24(31(23)20-17(32)10-9-11-19(20)35-5)30-38(33,34)15(4)21(36-6)22-26-12-16(25)13-27-22/h9-15,18,21,32H,7-8H2,1-6H3,(H,29,30)/t14-,15+,18-,21+/m1/s1.

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

(1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 569.08 g/mol, XLogP of 4.21, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-N-[5-[(1R)-1-[(2R)-butan-2-yl]oxypropyl]-4-(2-hydroxy-6-methoxyphenyl)-1,2,4-triazol-3-yl]-1-(5-chloropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 135299854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).